4-(dimethylamino)benzene-1-carbothioamide

• ChemBase ID: 250224
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: C(=S)(c1ccc(N(C)C)cc1)N
• Canonical SMILES: CN(c1ccc(cc1)C(=S)N)C
• InChI: InChI=1S/C9H12N2S/c1-11(2)8-5-3-7(4-6-8)9(10)12/h3-6H,1-2H3,(H2,10,12)
• InChIKey: VBQDGXAMTXINAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(dimethylamino)benzenecarbothioamide
• Synonyms: 4-(Dimethylamino)thiobenzamide; 4-(dimethylamino)benzenecarbothioamide

Database IDs

• CAS Number: 4714-69-6
• MDL Number: MFCD03426573
• PubChem SID: 164306134
• PubChem CID: 816768

CALCULATED PROPERTIES

• Acid pKa: 13.370839
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7996701
• LogD (pH = 7.4): 1.8215142
• Log P: 1.8217995
• Molar Refractivity: 57.5559 cm^3
• Polarizability: 21.379387 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C; 241-245°C
• Hydrophobicity(logP): 1.761

Safety Information

• Storage Warning: Air Sensitive
• 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: 95%; 97%