N-tert-butyl-2-[(carbamothioylmethyl)(methyl)amino]acetamide

• ChemBase ID: 249833
• Molecular Formular: C9H19N3OS
• Molecular Mass: 217.33166
• Monoisotopic Mass: 217.12488324
• SMILES: C(=O)(NC(C)(C)C)CN(CC(=S)N)C
• Canonical SMILES: CN(CC(=S)N)CC(=O)NC(C)(C)C
• InChI: InChI=1S/C9H19N3OS/c1-9(2,3)11-8(13)6-12(4)5-7(10)14/h5-6H2,1-4H3,(H2,10,14)(H,11,13)
• InChIKey: QQRIGBCPZQDAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-[(carbamothioylmethyl)(methyl)amino]acetamide
• IUPAC Traditional name: N-tert-butyl-2-[(carbamothioylmethyl)(methyl)amino]acetamide
• Synonyms: 2-[(2-amino-2-thioxoethyl)(methyl)amino]-N-(tert-butyl)acetamide

Database IDs

• MDL Number: MFCD07366324
• PubChem SID: 164305743
• PubChem CID: 4962723

CALCULATED PROPERTIES

• Acid pKa: 12.019335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3142743
• LogD (pH = 7.4): -0.667715
• Log P: -0.30024385
• Molar Refractivity: 62.4949 cm^3
• Polarizability: 24.610857 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 125°C
• Hydrophobicity(logP): 0.223

Product Information

• Purity: 95%