1,2,3,4-tetrahydronaphthalene-1-carbothioamide

• ChemBase ID: 280349
• Molecular Formular: C11H13NS
• Molecular Mass: 191.29262
• Monoisotopic Mass: 191.07687042
• SMILES: C1(C(=S)N)c2c(CCC1)cccc2
• Canonical SMILES: NC(=S)C1CCCc2c1cccc2
• InChI: InChI=1S/C11H13NS/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H2,12,13)
• InChIKey: WCOTWXXZVVJKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydronaphthalene-1-carbothioamide
• IUPAC Traditional name: 1,2,3,4-tetrahydronaphthalene-1-carbothioamide
• Synonyms: 1,2,3,4-tetrahydronaphthalene-1-carbothioamide; 1,2,3,4-TETRAHYDRO-NAPHTHALENE-1-CARBOTHIOIC ACID AMIDE

Database IDs

• CAS Number: 58952-08-2
• MDL Number: MFCD02179260
• PubChem SID: 180665880
• PubChem CID: 43810855

CALCULATED PROPERTIES

• Acid pKa: 12.203994
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7311716
• LogD (pH = 7.4): 2.7311776
• Log P: 2.7311716
• Molar Refractivity: 59.5932 cm^3
• Polarizability: 23.351118 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.487

Product Information

• Purity: 95%; 98%