Thidiazuron

An aromatic amide, C9H8N4OS, 220.257 g/mol. Melting point 210.5 - 212.5 °C (decomposes), density Density = 0.324 gm technical grade/, as published.

verified recordOrganic — aromatic amide5 measured properties

Identifiers

Molecular formula: C₉H₈N₄OS
Molecular weight: 220.257 g/mol
Exact mass: 220.041882 g/mol
SMILES: O=C(Nc1ccccc1)Nc1cnns1
InChI: InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)
InChIKey: HFCYZXMHUIHAQI-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: 210.5 - 212.5 °C (decomposes)measured · Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5: 5045
Solubility: >500 g/L in dimethyl sulfoxide; > 500 g/L in dimethylformamide; 21.5 g/L in cyclohexane; 4.5 g/L in methanol; 8 g/L in acetonemeasured · Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. 5045; 0.002 g/L in hexane at 20 °C; 0.003 g/L at 20 °C; 1.1 g/L in ethyl acetate at 20 °Cmeasured · Tomlin CDS, ed. Thidiazuron (51707-55-2). In: The e-Pesticide Manual, 13th Edition Version 3.1 (2004-05). Surrey UK, British Crop Protection Council.; In water, 20 mg/L at 23 °Cmeasured · PMID:2205893; Shiu WY et al; Rev Environ Contam Toxicol 116: 15-187 (1990)
Density: Density = 0.324 gm/cu cm at 20 °C /technical grade/measured · US EPA; Reregistration Eligibility Decision of Thidiazuron for Use on Cotton,, Docket ID: EPA-HQ-OPP-2004-0382, Document ID: EPA-HQ-OPP-2004-0382-0028, Posted March 6, 2006. Available from, as of Jun 16, 2009. https://www.regulations.gov/fdmspublic/ContentViewer?objectId=09000064801576a5&disposition=attachment&contentType=pdf
Vapor Pressure: 2.30X10-11 mmHg at 25 °Cmeasured · Wauchope RD et al; Rev Environ Contam Toxicol 123: 1-36 (1991)
LogP: log Kow = 1.77 at pH 7.3measured · Tomlin CDS, ed. Thidiazuron (51707-55-2). In: The e-Pesticide Manual, 13th Edition Version 3.1 (2004-05). Surrey UK, British Crop Protection Council.; 1.77measured · reference compound database

Calculated properties

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

logP: 2.1821calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 66.91 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: 4calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 2calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 58.9924 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: 0.8147calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon9 atoms · 49.1% by mass
N Nitrogen4 atoms · 25.4% by mass
S Sulfur1 atom · 14.6% by mass
O Oxygen1 atom · 7.3% by mass
H Hydrogen8 atoms · 3.7% 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: 15
Total atoms, hydrogen included: 23
Rings: 2
Aromatic rings: 2
Stereocentres: 0
Formal charge: 0

Functional groups

Amide
A carbonyl bonded directly to nitrogen.
Aromatic ring
A flat six-membered ring with delocalised electrons.
Aromatic ring (five-membered)
A flat five-membered ring with delocalised electrons, such as furan, thiophene or pyrrole.

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 Thidiazuron yet.

Other names for it

No systematic name is recorded.

The sources also call it 1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea, Defolit, Dropp, 1-phenyl-3-(thiadiazol-5-yl)urea, N-Phenyl-N'-1,2,3-thiadiazol-5-ylurea, (N-1,2,3-Thiadiazolyl-5)-N'-phenylurea, N'-phenyl-N-(1,2,3-thiadiazol-5-yl)carbamimidic acid, Urea, N-phenyl-N'-1,2,3-thiadiazol-5-yl-, 5-Phenylcarbamoylamino-1,2,3-thiadiazole, (phenylamino)-N-(1,2,3-thiadiazol-5-yl)carboxamide, Thidiauron, Avguron.

Structurally related

Nothing structurally close to Thidiazuron has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as Thidiazuron. 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.

1,2,3-Thiadiazol-5-amine

used as a reactant

C₂H₃N₃S, 101.134 g/mol.

Where these values came from

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.