1-[3-(methylsulfanyl)phenyl]guanidine

• ChemBase ID: 117546
• Molecular Formular: C8H11N3S
• Molecular Mass: 181.25804
• Monoisotopic Mass: 181.06736837
• SMILES: C(=N)(Nc1cc(SC)ccc1)N
• Canonical SMILES: CSc1cccc(c1)NC(=N)N
• InChI: InChI=1S/C8H11N3S/c1-12-7-4-2-3-6(5-7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
• InChIKey: NDONCSXXYHDQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)phenyl]guanidine
• IUPAC Traditional name: 1-[3-(methylsulfanyl)phenyl]guanidine
• Synonyms: N-[3-(methylthio)phenyl]guanidine

Database IDs

• CAS Number: 71198-43-1
• MDL Number: MFCD16653187
• PubChem SID: 162102658
• PubChem CID: 3985416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8385856
• LogD (pH = 7.4): -0.7398456
• Log P: 1.575456
• Molar Refractivity: 64.9507 cm^3
• Polarizability: 20.049671 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.972

Product Information

• Purity: 95+%