Phenylthiourea

An aromatic amine, C7H8N2S, 152.222 g/mol. Melting point 154 °C, density 1.3 @25 °C, as published.

verified recordOrganic — aromatic amine5 measured properties

Identifiers

Molecular formula: C₇H₈N₂S
Molecular weight: 152.222 g/mol
Exact mass: 152.040819 g/mol
IUPAC name: N'-phenylcarbamimidothioic acid
SMILES: NC(=S)Nc1ccccc1
InChI: InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
InChIKey: FULZLIGZKMKICU-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Measured properties

Published measurements, each with its source. Two readings of one property are both shown, in the units each used.

Melting Point: 298.4 °F (EPA, 1998)measured · U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.; 154 °Cmeasured · Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 94th Edition. CRC Press LLC, Boca Raton: FL 2013-2014, p. 3-458; 154 °Cmeasured · reference compound database
Solubility: less than 1 mg/mL at 70 °F (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; In water, 2.47X10+3 mg/L at 25 °Cmeasured · Seidell A; Solubilities of Organic Compounds NY: Van Norstrand Co p. 544 (1941); Soluble in 400 parts cold water, 17 parts boiling watermeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1358; Soluble in ethanol and sodium hydroxidemeasured · Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 94th Edition. CRC Press LLC, Boca Raton: FL 2013-2014, p. 3-458
Density: 1.3 (EPA, 1998) - Denser than water; will sinkmeasured · U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.; 1.3measured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1358; 1.3 @25 °Cmeasured · reference compound database
Vapor Pressure: 0.00209 [mmHg]measured · reference compound database
LogP: log Kow = 0.71measured · Grovers H et al; Chemosphere 15: 383-93 (1986); 0.73measured · reference compound database

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight: 152.22 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 152.04081944 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 1.7calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 39.4 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 128calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 2calculated · reference compound database
H-bond acceptors: 2calculated · reference compound database
logP: 1.3421calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 38.05 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 2calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 1calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 1calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 46.8501 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.5963calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon7 atoms · 55.2% by mass
S Sulfur1 atom · 21.1% by mass
N Nitrogen2 atoms · 18.4% by mass
H Hydrogen8 atoms · 5.3% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 10
Total atoms, hydrogen included: 18
Rings: 1
Aromatic rings: 1
Stereocentres: 0
Formal charge: 0

Functional groups

Secondary aromatic amine
A nitrogen bonded to an aromatic ring, one other carbon and one hydrogen.
Aromatic ring
A flat six-membered ring with delocalised electrons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves Phenylthiourea yet.

Other names for it

The systematic name on this record is N'-phenylcarbamimidothioic acid.

The sources also call it 1-Phenylthiourea, N-Phenylthiourea, 1-PHENYL-2-THIOUREA, Phenylthiocarbamide, Thiourea, phenyl-, Urea, 1-phenyl-2-thio-, Fenylthiomocovina, alpha-Phenylthiourea, USAF EK-1569, monophenyl thiourea, Phenyl-2-thiourea, phenyl-thiourea.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

(2-Fluorophenyl)thiourea

C7H7FN2S

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as Phenylthiourea. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

(4-Methoxy-phenyl)-[5-(4-methoxy-phenyl)thiazol-2-yl]-amine

used as a reactant

C₁₇H₁₆N₂O₂S, 312.394 g/mol.

Where these values came from

reference compound database7682
compound record
chemistry engine
structure perception

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.