[2-(methylsulfanyl)ethyl]thiourea

• ChemBase ID: 246123
• Molecular Formular: C4H10N2S2
• Molecular Mass: 150.2656
• Monoisotopic Mass: 150.02854033
• SMILES: C(=S)(NCCSC)N
• Canonical SMILES: CSCCNC(=S)N
• InChI: InChI=1S/C4H10N2S2/c1-8-3-2-6-4(5)7/h2-3H2,1H3,(H3,5,6,7)
• InChIKey: YLBZNJCGDSHOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methylsulfanyl)ethyl]thiourea
• IUPAC Traditional name: 2-(methylsulfanyl)ethylthiourea
• Synonyms: [2-(methylsulfanyl)ethyl]thiourea

Database IDs

• MDL Number: MFCD19617111
• PubChem SID: 164302033
• PubChem CID: 63965554

CALCULATED PROPERTIES

• Acid pKa: 14.169563
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.5420808
• LogD (pH = 7.4): 0.5420808
• Log P: 0.54208094
• Molar Refractivity: 43.1561 cm^3
• Polarizability: 16.866693 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.068

Product Information

• Purity: 95%