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Home> Hot Product Listed B   > Benzoic acid,2-[(aminothioxomethyl)amino]-, methyl ester
115271-80-2 structure

Benzoic acid,2-[(aminothioxomethyl)amino]-, methyl ester

Iupac Name:methyl 2-(carbamothioylamino)benzoate
CAS No.:115271-80-2
Molecular Weight:210.251
Molecular Formula:C9H10N2O2S (isomer)
Names and Identifiers
Synonyms

AC1N7B2V AKOS005199093 anthranilic acid, n-thiocarbamoyl-, methyl ester (6ci) Anthranilicacid, N-thiocarbamoyl-, methyl ester (6CI) Anthranilicacid,N-thiocarbamoyl-,methylester(6CI) BG00001320 methyl 2-(carbamothioylamino)benzoate methyl 2-thioureidobenzoate ZINC6228929

Inchi
InChI=1S/C9H10N2O2S/c1-13-8(12)6-4-2-3-5-7(6)11-9(10)14/h2-5H,1H3,(H3,10,11,14)
InChkey
ADNZIZRXZWZMRJ-UHFFFAOYSA-N
Canonical Smiles
COC(=O)C1=CC=CC=C1NC(=S)N
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Precursor and Product
precursor:
134-20-3
134-20-3
product :
13906-09-7
13906-09-7
Computational chemical data
  • Molecular Weight:210.251g/mol
  • Molecular Formula:C9H10N2O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:210.046
  • Monoisotopic Mass:210.046
  • Complexity:233
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:96.4A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADAiBmAIzyILABACM AiTSSACCAAAlAgkIiAEAbMiIJjrAtZmEMYhm0ANI6eeYyCCOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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