Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]-
Basic information
- CAS
36639-87-9- Standard SMILES
CNC(=S)Nc1cccc(C(=O)O)c1- InChIKey
ODHWMFCPGPDGOA-UHFFFAOYSA-N- Molecular formula
- C9H10N2O2S
- Average molar mass
- 210.26 g/mol
- Monoisotopic mass
- 210.04629874
Overview
See also: 3-(3-Methyl-thioureido)-benzoic acid (annotation moved to).
Names & identifiers
- Preferred name
- Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]-
- IUPAC
- 3-(methylcarbamothioylamino)benzoic acid
- English name
- Benzoicacid,3-[[(methylamino)thioxomethyl]amino]-
- Molecular formula
- C9H10N2O2S
- Molecular weight
- 210.2529
Names & synonyms
Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]-Benzoic acid, 3-(((methylamino)thioxomethyl)amino)-DTXSID50884675RefChem:565776DTXCID60102410436639-87-93-[(METHYLCARBAMOTHIOYL)AMINO]BENZOIC ACID3-{[(methylamino)carbonothioyl]amino}benzoic acidSDCCGMLS-0065241.P0013-(methylcarbamothioylamino)benzoic acidMLS000621472SCHEMBL7556866
Show more names
Benzoicacid,3-[[(methylamino)thioxomethyl]amino]-
CHEMBL1413887HMS2668G083-(N'-methylthioureido)-benzoic acidAKOS0022717523-(N'-methyl-thioureido)-benzoic AcidSMR000299572ST50159657G28800
Database identifiers
- CAS
36639-87-9- PubChem CID
- 893266
- DTXSID
DTXSID50884675- ChEMBL
CHEMBL1413887
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 233
Experimental & physicochemical properties
Solubility>31.5 [ug/mL] (The mean of the results at pH 7.4)
Physical DescriptionDry Powder
Physicochemical properties
- EPA Substance Registry System
- 3 · Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]- (36639-87-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Uses & manufacturing
U.S. Production2023: <50,000 lb
Industry UsesIntermediate
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]-: ACTIVE
Related reactions
7 records
Compound notes
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