{[(3-methylphenyl)methyl]sulfanyl}methanimidamide

• ChemBase ID: 244359
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: C(=N)(SCc1cc(ccc1)C)N
• Canonical SMILES: NC(=N)SCc1cccc(c1)C
• InChI: InChI=1S/C9H12N2S/c1-7-3-2-4-8(5-7)6-12-9(10)11/h2-5H,6H2,1H3,(H3,10,11)
• InChIKey: XMHABLGHQHBPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3-methylphenyl)methyl]sulfanyl}methanimidamide
• IUPAC Traditional name: [(3-methylphenyl)methyl]sulfanylmethanimidamide
• Synonyms: 3-methylbenzyl imidothiocarbamate

Database IDs

• MDL Number: MFCD06378230
• PubChem SID: 164300269
• PubChem CID: 2525976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.13315272
• LogD (pH = 7.4): 0.20740813
• Log P: 2.5475771
• Molar Refractivity: 64.6823 cm^3
• Polarizability: 20.729597 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.643

Product Information

• Purity: 95%