2-amino-4-chlorobenzene-1-carbothioamide

• ChemBase ID: 298071
• Molecular Formular: C7H7ClN2S
• Molecular Mass: 186.66188
• Monoisotopic Mass: 186.00184691
• SMILES: c1cc(c(cc1Cl)N)C(=S)N
• Canonical SMILES: Clc1ccc(c(c1)N)C(=S)N
• InChI: InChI=1S/C7H7ClN2S/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H2,10,11)
• InChIKey: LTKVCPVQNOQNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chlorobenzene-1-carbothioamide
• IUPAC Traditional name: 2-amino-4-chlorobenzenecarbothioamide
• Synonyms: 2-Amino-4-chlorothiobenzamide; 2-氨-4-氯硫代苯甲酰胺

Database IDs

• MDL Number: MFCD16658869
• PubChem SID: 180683602
• PubChem CID: 5373383

CALCULATED PROPERTIES

• Acid pKa: 12.713046
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4882231
• LogD (pH = 7.4): 1.4888682
• Log P: 1.4888744
• Molar Refractivity: 52.6325 cm^3
• Polarizability: 19.536016 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• 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%