Methyl 3-thioureidobenzoate

HCID 726316

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Basic information

CAS: 192948-00-8
Standard SMILES: COC(=O)c1cccc(NC(N)=S)c1
InChIKey: KEAKBCHDLHTKKT-UHFFFAOYSA-N
Molecular formula: C9H10N2O2S
Average molar mass: 210.26 g/mol

Names & identifiers

Preferred name: Methyl 3-thioureidobenzoate
IUPAC: methyl 3-(carbamothioylamino)benzoate
English name: Benzoic acid, 3-[(aminothioxomethyl)amino]-, methyl ester (9CI)
Molecular formula: C9H10N2O2S
Molecular weight: 210.25

Names & synonyms

methyl 3-thioureidobenzoate192948-00-8methyl 3-(carbamothioylamino)benzoateMFCD03229280Benzoic acid, 3-[(aminothioxomethyl)amino]-, methyl ester (9CI)Methyl 3-[(aminocarbothioyl)amino]benzoatemethyl 3-[(aminothioxomethyl)amino]benzoateBenzoic acid, 3-[(aminothioxomethyl)amino]-, methyl estermethyl3-thioureidobenzoate3-Methyl 3-((aminothioxomethyl)amino)benzoateTimTec1_002421Methyl 3-thioureido-benzoate

Show more names

3-Thioureido-benzoic acid Methyl esterN-[3-(Methoxycarbonyl)phenyl]carbamimidothioic

MLS000672139SCHEMBL983433CHEMBL1484560KEAKBCHDLHTKKT-UHFFFAOYSA-NHMS1540O01HMS2654G13STK280236AKOS000368391

Database identifiers

CAS: 192948-00-8
PubChem CID: 726316
ChEMBL: CHEMBL1484560
EC Number: 992-242-7

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 96.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 233

Physicochemical properties

Boiling point: 346.9 · 346.9±44.0 °C(Predicted)
Density: 1.352 · 1.352±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 12.57 · 12.57±0.70(Predicted)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 501 · P501-P270-P264-P301+P310+P330-P405

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.