{[(4-chlorophenyl)methyl]sulfanyl}methanimidamide hydrochloride

• ChemBase ID: 136975
• Molecular Formular: C8H10Cl2N2S
• Molecular Mass: 237.1494
• Monoisotopic Mass: 235.99417469
• SMILES: c1cc(ccc1CSC(=N)N)Cl.Cl
• Canonical SMILES: NC(=N)SCc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C8H9ClN2S.ClH/c9-7-3-1-6(2-4-7)5-12-8(10)11;/h1-4H,5H2,(H3,10,11);1H
• InChIKey: QAVHMIYSTFZJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(4-chlorophenyl)methyl]sulfanyl}methanimidamide hydrochloride
• IUPAC Traditional name: [(4-chlorophenyl)methyl]sulfanylmethanimidamide hydrochloride
• Synonyms: S-(4-Chlorobenzyl)isothiouronium chloride; 2-(4-Chlorobenzyl)-2-thiopseudourea hydrochloride; S-(4-Chlorobenzyl)thiuronium chloride; 2-(4-氯苄基)-2-异硫脲 盐酸盐; S-(4-氯苄基)氯化异硫脲

Database IDs

• CAS Number: 544-47-8
• EC Number: 208-871-0
• MDL Number: MFCD00012584
• Merck Index: 142128
• PubChem SID: 162231242
• PubChem CID: 68342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.223776
• LogD (pH = 7.4): 0.29803118
• Log P: 2.6382003
• Molar Refractivity: 64.4459 cm^3
• Polarizability: 20.821358 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-206°C

Safety Information

• RTECS: UM0950000
• TSCA Listed: 是

Product Information

• Purity: ≥99%; 98%
• Empirical Formula (Hill Notation): C8H10Cl2N2S