(adamantan-1-yl)thiourea

• ChemBase ID: 58466
• Molecular Formular: C11H18N2S
• Molecular Mass: 210.33902
• Monoisotopic Mass: 210.11906959
• SMILES: C1C2CC3(CC1CC(C3)C2)NC(=S)N
• Canonical SMILES: NC(=S)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H18N2S/c12-10(14)13-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H3,12,13,14)
• InChIKey: LRWQENBAFMBIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (adamantan-1-yl)thiourea
• IUPAC Traditional name: adamantan-1-ylthiourea
• Synonyms: N-1-Adamantylthiourea

Database IDs

• CAS Number: 25444-82-0
• MDL Number: MFCD01321124
• PubChem SID: 162063229
• PubChem CID: 796429

CALCULATED PROPERTIES

• Acid pKa: 12.920175
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.8411169
• LogD (pH = 7.4): 1.8411156
• Log P: 1.8411182
• Molar Refractivity: 61.647 cm^3
• Polarizability: 24.519588 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false