[2-(thiophen-2-yl)ethyl]thiourea

• ChemBase ID: 252584
• Molecular Formular: C7H10N2S2
• Molecular Mass: 186.2977
• Monoisotopic Mass: 186.02854033
• SMILES: C(=S)(NCCc1sccc1)N
• Canonical SMILES: NC(=S)NCCc1cccs1
• InChI: InChI=1S/C7H10N2S2/c8-7(10)9-4-3-6-2-1-5-11-6/h1-2,5H,3-4H2,(H3,8,9,10)
• InChIKey: NXVAHRUILJWLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(thiophen-2-yl)ethyl]thiourea
• IUPAC Traditional name: 2-(thiophen-2-yl)ethylthiourea
• Synonyms: N-(2-thien-2-ylethyl)thiourea

Database IDs

• MDL Number: MFCD08444414
• PubChem SID: 164308494
• PubChem CID: 16227308

CALCULATED PROPERTIES

• Acid pKa: 14.180618
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.6757274
• LogD (pH = 7.4): 1.6757274
• Log P: 1.6757275
• Molar Refractivity: 52.3981 cm^3
• Polarizability: 20.206457 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.049

Product Information

• Purity: 95%