1-cyclopropyl-3-ethylthiourea

• ChemBase ID: 85348
• Molecular Formular: C6H12N2S
• Molecular Mass: 144.23788
• Monoisotopic Mass: 144.07211939
• SMILES: N(C1CC1)C(=S)NCC
• Canonical SMILES: CCNC(=S)NC1CC1
• InChI: InChI=1S/C6H12N2S/c1-2-7-6(9)8-5-3-4-5/h5H,2-4H2,1H3,(H2,7,8,9)
• InChIKey: RIVAHMXPIKKLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-3-ethylthiourea
• IUPAC Traditional name: 1-cyclopropyl-3-ethylthiourea
• Synonyms: N-cyclopropyl-N'-ethylthiourea

Database IDs

• MDL Number: MFCD00174243
• PubChem SID: 162072464
• PubChem CID: 2795302

CALCULATED PROPERTIES

• Acid pKa: 12.283008
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.7957574
• LogD (pH = 7.4): 0.7957518
• Log P: 0.79576033
• Molar Refractivity: 42.8867 cm^3
• Polarizability: 16.765715 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true