(E)-N'-phenyl(ethylsulfanyl)methanimidamide

• ChemBase ID: 3361
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: N/C(=N\c1ccccc1)/SCC
• Canonical SMILES: CCS/C(=N/c1ccccc1)/N
• InChI: InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)
• InChIKey: LAXNJIWNBHHMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-phenyl(ethylsulfanyl)methanimidamide
• IUPAC Traditional name: @S-ethyl-N-phenyl-isothiourea
• Synonyms: S-Ethyl-N-Phenyl-Isothiourea

Database IDs

• PubChem SID: 160966802; 46506739
• PubChem CID: 347590

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8069931
• LogD (pH = 7.4): 2.6736748
• Log P: 2.7155876
• Molar Refractivity: 56.0507 cm^3
• Polarizability: 20.789135 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.19
• LOG S: -2.65
• Solubility (Water): 4.01e-01 g/l

DETAILS

DrugBank - DB03707

Drug information: experimental