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

• ChemBase ID: 255181
• Molecular Formular: C8H10ClN3O2S
• Molecular Mass: 247.7019
• Monoisotopic Mass: 247.01822526
• SMILES: [N+](=O)(c1ccc(CSC(=N)N)cc1)[O-].Cl
• Canonical SMILES: NC(=N)SCc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H9N3O2S.ClH/c9-8(10)14-5-6-1-3-7(4-2-6)11(12)13;/h1-4H,5H2,(H3,9,10);1H
• InChIKey: XLXMUFLBCRDKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(4-nitrophenyl)methyl]sulfanyl}methanimidamide hydrochloride
• IUPAC Traditional name: [(4-nitrophenyl)methyl]sulfanylmethanimidamide hydrochloride
• Synonyms: 4-nitrobenzyl imidothiocarbamate hydrochloride

Database IDs

• MDL Number: MFCD00035413
• PubChem SID: 164311091
• PubChem CID: 78062

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4402845
• LogD (pH = 7.4): -0.3660293
• Log P: 1.9741398
• Molar Refractivity: 66.9658 cm^3
• Polarizability: 20.850666 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.887

Product Information

• Purity: 95%