1-amino-3-[2-(methylsulfanyl)ethyl]thiourea

• ChemBase ID: 246128
• Molecular Formular: C4H11N3S2
• Molecular Mass: 165.28024
• Monoisotopic Mass: 165.03943937
• SMILES: C(=S)(NN)NCCSC
• Canonical SMILES: CSCCNC(=S)NN
• InChI: InChI=1S/C4H11N3S2/c1-9-3-2-6-4(8)7-5/h2-3,5H2,1H3,(H2,6,7,8)
• InChIKey: NCUMMMUOIZYPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-[2-(methylsulfanyl)ethyl]thiourea
• IUPAC Traditional name: 1-amino-3-[2-(methylsulfanyl)ethyl]thiourea
• Synonyms: 1-amino-3-[2-(methylsulfanyl)ethyl]thiourea

Database IDs

• MDL Number: MFCD19618227
• PubChem SID: 164302038
• PubChem CID: 20526581

CALCULATED PROPERTIES

• Acid pKa: 13.987602
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.23599784
• LogD (pH = 7.4): 0.24548285
• Log P: 0.24560523
• Molar Refractivity: 47.6402 cm^3
• Polarizability: 18.295446 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.289

Product Information

• Purity: 95%