{[(3,4-dichlorophenyl)methyl]sulfanyl}methanimidamide hydrochloride

• ChemBase ID: 54053
• Molecular Formular: C8H9Cl3N2S
• Molecular Mass: 271.59446
• Monoisotopic Mass: 269.95520234
• SMILES: c1(c(ccc(c1)CSC(=N)N)Cl)Cl.Cl
• Canonical SMILES: NC(=N)SCc1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C8H8Cl2N2S.ClH/c9-6-2-1-5(3-7(6)10)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H
• InChIKey: VBJNMXMOMSWRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3,4-dichlorophenyl)methyl]sulfanyl}methanimidamide hydrochloride
• IUPAC Traditional name: [(3,4-dichlorophenyl)methyl]sulfanylmethanimidamide hydrochloride
• Synonyms: 2-(3,4-Dichloro-benzyl)-isothiourea hydrochloride

Database IDs

• CAS Number: 22816-60-0
• MDL Number: MFCD00035050
• PubChem SID: 162058816
• PubChem CID: 2830968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8278207
• LogD (pH = 7.4): 0.9020772
• Log P: 3.242245
• Molar Refractivity: 69.2507 cm^3
• Polarizability: 22.755844 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%