adamantan-1-aminium; carbothioylazanide

• ChemBase ID: 81907
• Molecular Formular: C11H18N2S
• Molecular Mass: 210.33902
• Monoisotopic Mass: 210.11906959
• SMILES: [NH3+]C12CC3CC(C1)CC(C2)C3.[N-]=C=S
• Canonical SMILES: [NH3+]C12CC3CC(C2)CC(C1)C3.[N-]=C=S
• InChI: InChI=1S/C10H17N.CNS/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;2-1-3/h7-9H,1-6,11H2;/q;-1/p+1
• InChIKey: QHAQDXDISSXLTL-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantan-1-aminium; carbothioylazanide
• IUPAC Traditional name: adamantan-1-aminium; carbothioylazanide
• Synonyms: 1-Adamanthylammonium rhodanide

Database IDs

• MDL Number: MFCD00219448
• PubChem SID: 162069026
• PubChem CID: 2777914

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -1.5643042
• LogD (pH = 7.4): -1.3837394
• Log P: 1.4659475
• Molar Refractivity: 56.8284 cm^3
• Polarizability: 18.434036 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true