2-carbamothioyl-N,N-dimethylacetamide

• ChemBase ID: 256535
• Molecular Formular: C5H10N2OS
• Molecular Mass: 146.2107
• Monoisotopic Mass: 146.05138395
• SMILES: C(=O)(CC(=S)N)N(C)C
• Canonical SMILES: CN(C(=O)CC(=S)N)C
• InChI: InChI=1S/C5H10N2OS/c1-7(2)5(8)3-4(6)9/h3H2,1-2H3,(H2,6,9)
• InChIKey: UNFBZUFVHKNKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamothioyl-N,N-dimethylacetamide
• IUPAC Traditional name: 2-carbamothioyl-N,N-dimethylacetamide
• Synonyms: 3-amino-N,N-dimethyl-3-thioxopropanamide

Database IDs

• MDL Number: MFCD01217458
• PubChem SID: 164312445
• PubChem CID: 2771344

CALCULATED PROPERTIES

• Acid pKa: 11.682803
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6079921
• LogD (pH = 7.4): -0.6079859
• Log P: -0.60778075
• Molar Refractivity: 40.4165 cm^3
• Polarizability: 15.71821 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.897

Product Information

• Purity: 95%