1-(adamantan-1-yl)-3-aminothiourea

• ChemBase ID: 52247
• Molecular Formular: C11H19N3S
• Molecular Mass: 225.35366
• Monoisotopic Mass: 225.12996862
• SMILES: NNC(=S)NC12CC3CC(CC(C1)C3)C2
• Canonical SMILES: NNC(=S)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H19N3S/c12-14-10(15)13-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6,12H2,(H2,13,14,15)
• InChIKey: XIOUDVJTOYVRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-3-aminothiourea
• IUPAC Traditional name: 1-(adamantan-1-yl)-3-aminothiourea
• Synonyms: 4-(1-Adamantyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 52662-65-4
• MDL Number: MFCD00079698
• PubChem SID: 162057010
• PubChem CID: 762709

CALCULATED PROPERTIES

• Acid pKa: 13.815046
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.5350567
• LogD (pH = 7.4): 1.5445204
• Log P: 1.5446426
• Molar Refractivity: 66.1311 cm^3
• Polarizability: 25.945507 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-197°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false