(2-sulfanylethyl)thiourea

• ChemBase ID: 278428
• Molecular Formular: C3H8N2S2
• Molecular Mass: 136.23902
• Monoisotopic Mass: 136.01289027
• SMILES: C(=S)(NCCS)N
• Canonical SMILES: NC(=S)NCCS
• InChI: InChI=1S/C3H8N2S2/c4-3(7)5-1-2-6/h6H,1-2H2,(H3,4,5,7)
• InChIKey: OPBJASQANXTUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-sulfanylethyl)thiourea
• IUPAC Traditional name: 2-sulfanylethylthiourea
• Synonyms: (2-sulfanylethyl)thiourea

Database IDs

• MDL Number: MFCD19210325
• PubChem SID: 164334338
• PubChem CID: 20389641

CALCULATED PROPERTIES

• Acid pKa: 10.07173
• H Acceptors: 0
• H Donor: 3
• LogD (pH = 5.5): 0.15506083
• LogD (pH = 7.4): 0.15421435
• Log P: 0.1550717
• Molar Refractivity: 38.5051 cm^3
• Polarizability: 15.019243 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.274

Product Information

• Purity: 95%