naphthalene-1-carbothioamide

• ChemBase ID: 144466
• Molecular Formular: C11H9NS
• Molecular Mass: 187.26086
• Monoisotopic Mass: 187.04557029
• SMILES: c1ccc2c(c1)cccc2C(=S)N
• Canonical SMILES: NC(=S)c1cccc2c1cccc2
• InChI: InChI=1S/C11H9NS/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,12,13)
• InChIKey: DRCKUACWKCMOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1-carbothioamide
• IUPAC Traditional name: naphthalene-1-carbothioamide
• Synonyms: Naphthalene-1-carbothioamide; Naphthalene-1-thiocarboxamide; naphthalene-1-carbothioamide; 萘-1-硫代甲酰胺

Database IDs

• CAS Number: 20300-10-1
• MDL Number: MFCD08164114
• PubChem SID: 162238681
• PubChem CID: 3981658

CALCULATED PROPERTIES

• Acid pKa: 13.017274
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7032325
• LogD (pH = 7.4): 2.7032335
• Log P: 2.7032325
• Molar Refractivity: 59.5775 cm^3
• Polarizability: 24.207582 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130 °C
• Hydrophobicity(logP): 2.679

Safety Information

• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-50
• Safety Statements: 26-36/37; 61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H302-H400
• GHS Precautionary statements: P273; P280H-P305+P351+P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H9NS

DETAILS

Sigma Aldrich - 738344

Packaging
1 g in glass bottle