N-phenyl(ethylsulfanyl)methanimidamide

• ChemBase ID: 168717
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: c1cccc(c1)NC(=N)SCC
• Canonical SMILES: CCSC(=N)Nc1ccccc1
• 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: N-phenyl(ethylsulfanyl)methanimidamide
• IUPAC Traditional name: N-phenylethylsulfanylmethanimidamide
• Synonyms: N-Phenyl-carbamimidothioic Acid Ethyl Ester; 2-Ethyl-1-phenyl-2-thio-pseudourea; S-Ethyl N-Phenylisothio Urea

Database IDs

• CAS Number: 19801-34-4
• PubChem SID: 162262849
• PubChem CID: 347590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.86592513
• LogD (pH = 7.4): 2.3896396
• Log P: 2.8505683
• Molar Refractivity: 66.1101 cm^3
• Polarizability: 20.811562 Å^3
• Polar Surface Area: 35.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Dark Red Low Melting Solid

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - E925450

A potent inhibitor of the human neuronal constitutive and inducible isoforms of nitric oxide synthetase. It also binds competitively with L-Arginine.

REFERENCES

• Shearer, B.G., et al.: J. Med. Chem., 40, 12, 1901 (1997)