3-amino-1-cyclopropylthiourea

• ChemBase ID: 230690
• Molecular Formular: C4H9N3S
• Molecular Mass: 131.19936
• Monoisotopic Mass: 131.0517183
• SMILES: C(=S)(NC1CC1)NN
• Canonical SMILES: NNC(=S)NC1CC1
• InChI: InChI=1S/C4H9N3S/c5-7-4(8)6-3-1-2-3/h3H,1-2,5H2,(H2,6,7,8)
• InChIKey: IWYSVPJSANLOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-cyclopropylthiourea
• IUPAC Traditional name: 3-amino-1-cyclopropylthiourea
• Synonyms: N-cyclopropylhydrazinecarbothioamide

Database IDs

• CAS Number: 122813-75-6
• MDL Number: MFCD00116489
• PubChem SID: 164286600
• PubChem CID: 1808158

CALCULATED PROPERTIES

• Acid pKa: 13.909141
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): -0.090796225
• LogD (pH = 7.4): -0.081321634
• Log P: -0.08119937
• Molar Refractivity: 37.7255 cm^3
• Polarizability: 14.505752 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): -0.822

Product Information

• Purity: 95%