3-amino-1-[2-(thiophen-2-yl)ethyl]thiourea

• ChemBase ID: 252586
• Molecular Formular: C7H11N3S2
• Molecular Mass: 201.31234
• Monoisotopic Mass: 201.03943937
• SMILES: C(=S)(NN)NCCc1sccc1
• Canonical SMILES: NNC(=S)NCCc1cccs1
• InChI: InChI=1S/C7H11N3S2/c8-10-7(11)9-4-3-6-2-1-5-12-6/h1-2,5H,3-4,8H2,(H2,9,10,11)
• InChIKey: WMMVNDFHVTZQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[2-(thiophen-2-yl)ethyl]thiourea
• IUPAC Traditional name: 3-amino-1-[2-(thiophen-2-yl)ethyl]thiourea
• Synonyms: N-(2-thien-2-ylethyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD08444416
• PubChem SID: 164308496
• PubChem CID: 16227310

CALCULATED PROPERTIES

• Acid pKa: 13.998828
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.3696433
• LogD (pH = 7.4): 1.3791294
• Log P: 1.3792518
• Molar Refractivity: 56.8822 cm^3
• Polarizability: 21.637516 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.567

Product Information

• Purity: 95%