(cyclopropylmethyl)thiourea

• ChemBase ID: 85380
• Molecular Formular: C5H10N2S
• Molecular Mass: 130.2113
• Monoisotopic Mass: 130.05646933
• SMILES: S=C(NCC1CC1)N
• Canonical SMILES: NC(=S)NCC1CC1
• InChI: InChI=1S/C5H10N2S/c6-5(8)7-3-4-1-2-4/h4H,1-3H2,(H3,6,7,8)
• InChIKey: BHJTYNJTDMRWOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclopropylmethyl)thiourea
• IUPAC Traditional name: cyclopropylmethylthiourea
• Synonyms: N-Cyclopropylmethylthiourea 97%; N-cyclopropylmethylthiourea

Database IDs

• CAS Number: 618913-44-3
• MDL Number: MFCD00276905
• PubChem SID: 162072496
• PubChem CID: 2795339

CALCULATED PROPERTIES

• Acid pKa: 13.184808
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.5302881
• LogD (pH = 7.4): 0.53028744
• Log P: 0.53028905
• Molar Refractivity: 37.9722 cm^3
• Polarizability: 14.920584 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH