3,4-dihydroxybenzene-1-carbothioamide

• ChemBase ID: 298942
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: c1cc(c(cc1C(=S)N)O)O
• Canonical SMILES: NC(=S)c1ccc(c(c1)O)O
• InChI: InChI=1S/C7H7NO2S/c8-7(11)4-1-2-5(9)6(10)3-4/h1-3,9-10H,(H2,8,11)
• InChIKey: RJTMJGOAYKKXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxybenzene-1-carbothioamide
• IUPAC Traditional name: 3,4-dihydroxybenzenecarbothioamide
• Synonyms: 3,4-Dihydroxythiobenzamide; 3,4-二羟基留待苯甲酰胺

Database IDs

• MDL Number: MFCD09047665
• PubChem SID: 180684473
• PubChem CID: 16775237

CALCULATED PROPERTIES

• Acid pKa: 8.784533
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.1064012
• LogD (pH = 7.4): 1.0891984
• Log P: 1.1066251
• Molar Refractivity: 47.0891 cm^3
• Polarizability: 17.740978 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%