2-[(carbamothioylmethyl)(methyl)amino]-N-(propan-2-yl)acetamide

• ChemBase ID: 250527
• Molecular Formular: C8H17N3OS
• Molecular Mass: 203.30508
• Monoisotopic Mass: 203.10923318
• SMILES: C(=O)(NC(C)C)CN(CC(=S)N)C
• Canonical SMILES: CC(NC(=O)CN(CC(=S)N)C)C
• InChI: InChI=1S/C8H17N3OS/c1-6(2)10-8(12)5-11(3)4-7(9)13/h6H,4-5H2,1-3H3,(H2,9,13)(H,10,12)
• InChIKey: KSMSNGZEFGPFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carbamothioylmethyl)(methyl)amino]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[(carbamothioylmethyl)(methyl)amino]-N-isopropylacetamide
• Synonyms: 2-[(2-amino-2-thioxoethyl)(methyl)amino]-N-isopropylacetamide

Database IDs

• MDL Number: MFCD07352292
• PubChem SID: 164306437
• PubChem CID: 7131202

CALCULATED PROPERTIES

• Acid pKa: 12.019342
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.595201
• LogD (pH = 7.4): -0.9485002
• Log P: -0.5808205
• Molar Refractivity: 57.8567 cm^3
• Polarizability: 22.768679 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): -0.176

Product Information

• Purity: 95%