adamantane-1-carbothioamide

• ChemBase ID: 300082
• Molecular Formular: C11H17NS
• Molecular Mass: 195.32438
• Monoisotopic Mass: 195.10817055
• SMILES: C1C2CC3CC1CC(C2)(C3)C(=S)N
• Canonical SMILES: NC(=S)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H17NS/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H2,12,13)
• InChIKey: ONLDDZWBSCSPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantane-1-carbothioamide
• IUPAC Traditional name: adamantane-1-carbothioamide
• Synonyms: Adamantane-1-thiocarboxamide

Database IDs

• MDL Number: MFCD00154807

CALCULATED PROPERTIES

• Acid pKa: 12.321801
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4627032
• LogD (pH = 7.4): 2.462708
• Log P: 2.4627032
• Molar Refractivity: 58.2014 cm^3
• Polarizability: 23.394972 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%