3-amino-1-(2,2-dimethylpropanoyl)thiourea

• ChemBase ID: 66566
• Molecular Formular: C6H13N3OS
• Molecular Mass: 175.25192
• Monoisotopic Mass: 175.07793305
• SMILES: NNC(=S)NC(=O)C(C)(C)C
• Canonical SMILES: NNC(=S)NC(=O)C(C)(C)C
• InChI: InChI=1S/C6H13N3OS/c1-6(2,3)4(10)8-5(11)9-7/h7H2,1-3H3,(H2,8,9,10,11)
• InChIKey: SOKSVAKOWUDYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,2-dimethylpropanoyl)thiourea; 1-amino-3-(2,2-dimethylpropanoyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2,2-dimethylpropanoyl)thiourea; 1-amino-3-(2,2-dimethylpropanoyl)thiourea
• Synonyms: 4-(2,2-Dimethylpropionyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 914347-05-0
• MDL Number: MFCD08274858
• PubChem SID: 162032303
• PubChem CID: 45036912

CALCULATED PROPERTIES

• Acid pKa: 9.608931
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.0084134
• LogD (pH = 7.4): 1.014941
• Log P: 1.0177047
• Molar Refractivity: 48.8859 cm^3
• Polarizability: 18.995453 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%