3-amino-1-(2-methylprop-2-en-1-yl)thiourea

• ChemBase ID: 230573
• Molecular Formular: C5H11N3S
• Molecular Mass: 145.22594
• Monoisotopic Mass: 145.06736837
• SMILES: C(=S)(NCC(=C)C)NN
• Canonical SMILES: CC(=C)CNC(=S)NN
• InChI: InChI=1S/C5H11N3S/c1-4(2)3-7-5(9)8-6/h1,3,6H2,2H3,(H2,7,8,9)
• InChIKey: BGRDCVGTRATYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-methylprop-2-en-1-yl)thiourea
• IUPAC Traditional name: 3-amino-1-(2-methylprop-2-en-1-yl)thiourea
• Synonyms: N-(2-methylprop-2-enyl)hydrazinecarbothioamide

Database IDs

• CAS Number: 39215-63-9
• MDL Number: MFCD03965248
• PubChem SID: 164286483
• PubChem CID: 2385953

CALCULATED PROPERTIES

• Acid pKa: 13.892057
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.4182529
• LogD (pH = 7.4): 0.42772496
• Log P: 0.42784718
• Molar Refractivity: 43.959 cm^3
• Polarizability: 16.842684 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): -0.0030

Product Information

• Purity: 95%