2-amino-5-nitrobenzene-1-carbothioamide

• ChemBase ID: 248704
• Molecular Formular: C7H7N3O2S
• Molecular Mass: 197.21438
• Monoisotopic Mass: 197.02589748
• SMILES: [N+](=O)(c1cc(C(=S)N)c(cc1)N)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=S)N)N
• InChI: InChI=1S/C7H7N3O2S/c8-6-2-1-4(10(11)12)3-5(6)7(9)13/h1-3H,8H2,(H2,9,13)
• InChIKey: FHYFXVGYNCGBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-nitrobenzene-1-carbothioamide
• IUPAC Traditional name: 2-amino-5-nitrobenzenecarbothioamide
• Synonyms: 2-amino-5-nitrobenzene-1-carbothioamide; 2-Amino-5-nitrothiobenzamide; 2-氨基-5-硝基硫代苯甲酰胺

Database IDs

• CAS Number: 25026-97-5
• EC Number: 246-572-7
• MDL Number: MFCD02258912
• PubChem SID: 164304614
• PubChem CID: 3034350

CALCULATED PROPERTIES

• Acid pKa: 11.5708685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.824805
• LogD (pH = 7.4): 0.82484
• Log P: 0.8248139
• Molar Refractivity: 54.1482 cm^3
• Polarizability: 19.55448 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.403

Safety Information

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

Product Information

• Purity: 95%; 97%