cyclopropylthiourea

• ChemBase ID: 247609
• Molecular Formular: C4H8N2S
• Molecular Mass: 116.18472
• Monoisotopic Mass: 116.04081927
• SMILES: C(=S)(NC1CC1)N
• Canonical SMILES: NC(=S)NC1CC1
• InChI: InChI=1S/C4H8N2S/c5-4(7)6-3-1-2-3/h3H,1-2H2,(H3,5,6,7)
• InChIKey: HRRQVVNZENCVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropylthiourea
• IUPAC Traditional name: cyclopropylthiourea
• Synonyms: N-cyclopropylthiourea; 1-Cyclopropylthiourea

Database IDs

• CAS Number: 56541-14-1
• MDL Number: MFCD06655443
• PubChem SID: 164303519
• PubChem CID: 2560481

CALCULATED PROPERTIES

• Acid pKa: 14.691987
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.21527633
• LogD (pH = 7.4): 0.21527632
• Log P: 0.21527633
• Molar Refractivity: 33.2414 cm^3
• Polarizability: 13.076811 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): -0.34

Product Information

• Purity: 95%; 95+%