2-amino-4,5-bis(hydroxymethyl)benzene-1-carbothioamide

• ChemBase ID: 298066
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1c(c(cc(c1C(=S)N)N)CO)CO
• Canonical SMILES: OCc1cc(C(=S)N)c(cc1CO)N
• InChI: InChI=1S/C9H12N2O2S/c10-8-2-6(4-13)5(3-12)1-7(8)9(11)14/h1-2,12-13H,3-4,10H2,(H2,11,14)
• InChIKey: UGKVQVVTGNLYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-bis(hydroxymethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 2-amino-4,5-bis(hydroxymethyl)benzenecarbothioamide
• Synonyms: 2-Amino-4,5-dimethoxythiobenzamide; 2-氨基-4,5-二甲氧基硫代苯甲酰胺

Database IDs

• MDL Number: MFCD16658867
• PubChem SID: 180683597
• PubChem CID: 73995331

CALCULATED PROPERTIES

• Acid pKa: 12.724211
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -0.6517743
• LogD (pH = 7.4): -0.64989156
• Log P: -0.6498698
• Molar Refractivity: 61.4595 cm^3
• Polarizability: 22.584108 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%