1-(cyclopropylmethyl)-3-methylthiourea

• ChemBase ID: 85367
• Molecular Formular: C6H12N2S
• Molecular Mass: 144.23788
• Monoisotopic Mass: 144.07211939
• SMILES: S=C(NCC1CC1)NC
• Canonical SMILES: CNC(=S)NCC1CC1
• InChI: InChI=1S/C6H12N2S/c1-7-6(9)8-4-5-2-3-5/h5H,2-4H2,1H3,(H2,7,8,9)
• InChIKey: KSASFWLPRDGFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-3-methylthiourea
• IUPAC Traditional name: 1-(cyclopropylmethyl)-3-methylthiourea
• Synonyms: N-cyclopropylmethyl-N'-methylthiourea

Database IDs

• MDL Number: MFCD00238880
• PubChem SID: 162072483
• PubChem CID: 2795324

CALCULATED PROPERTIES

• Acid pKa: 12.550335
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.75396305
• LogD (pH = 7.4): 0.75396
• Log P: 0.75396514
• Molar Refractivity: 42.8689 cm^3
• Polarizability: 16.76557 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true