naphthalene-1,4-dicarbothioamide

• ChemBase ID: 298610
• Molecular Formular: C12H10N2S2
• Molecular Mass: 246.3512
• Monoisotopic Mass: 246.02854033
• SMILES: c1ccc2c(c1)c(ccc2C(=S)N)C(=S)N
• Canonical SMILES: NC(=S)c1ccc(c2c1cccc2)C(=S)N
• InChI: InChI=1S/C12H10N2S2/c13-11(15)9-5-6-10(12(14)16)8-4-2-1-3-7(8)9/h1-6H,(H2,13,15)(H2,14,16)
• InChIKey: RMVWFHNLLYPEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,4-dicarbothioamide
• IUPAC Traditional name: naphthalene-1,4-dicarbothioamide
• Synonyms: Naphthalene-1,4-dithiocarboxamide; 萘-1,4-二硫代甲酰胺

Database IDs

• MDL Number: MFCD20265223
• PubChem SID: 180684141
• PubChem CID: 73995732

CALCULATED PROPERTIES

• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.520123
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.4437423
• LogD (pH = 7.4): 2.4437454
• Log P: 2.4437423
• Molar Refractivity: 76.6468 cm^3
• Polarizability: 30.374271 Å^3

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%