4-chloro-2-methylbenzene-1-carbothioamide

• ChemBase ID: 52340
• Molecular Formular: C8H8ClNS
• Molecular Mass: 185.67382
• Monoisotopic Mass: 185.00659794
• SMILES: C(=S)(c1c(cc(cc1)Cl)C)N
• Canonical SMILES: Clc1ccc(c(c1)C)C(=S)N
• InChI: InChI=1S/C8H8ClNS/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
• InChIKey: CGSMWCIPWDONQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methylbenzene-1-carbothioamide
• IUPAC Traditional name: 4-chloro-2-methylbenzenecarbothioamide
• Synonyms: 4-Chloro-2-methylthiobenzamide

Database IDs

• MDL Number: MFCD09025680
• PubChem SID: 162057103
• PubChem CID: 39388432

CALCULATED PROPERTIES

• Acid pKa: 12.660344
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.8312218
• LogD (pH = 7.4): 2.831224
• Log P: 2.8312218
• Molar Refractivity: 52.9733 cm^3
• Polarizability: 20.158203 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%