2-[(aminocarbamothioyl)amino]acetamide

• ChemBase ID: 273175
• Molecular Formular: C3H8N4OS
• Molecular Mass: 148.18682
• Monoisotopic Mass: 148.0418819
• SMILES: C(=S)(NCC(=O)N)NN
• Canonical SMILES: NNC(=S)NCC(=O)N
• InChI: InChI=1S/C3H8N4OS/c4-2(8)1-6-3(9)7-5/h1,5H2,(H2,4,8)(H2,6,7,9)
• InChIKey: NRYGDHODMXPWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(aminocarbamothioyl)amino]acetamide
• IUPAC Traditional name: 2-[(aminocarbamothioyl)amino]acetamide
• Synonyms: 2-[(aminocarbamothioyl)amino]acetamide

Database IDs

• MDL Number: MFCD11188551
• PubChem SID: 164329085
• PubChem CID: 20514820

CALCULATED PROPERTIES

• Acid pKa: 13.775279
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): -1.8805528
• LogD (pH = 7.4): -1.8757845
• Log P: -1.8757232
• Molar Refractivity: 38.4211 cm^3
• Polarizability: 14.637572 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): -2.22

Product Information

• Purity: 95%