Acetamidine, N-(1-adamantyl)-2-mercapto-, hydrochloride, hydrate

HCID 64455

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Basic information

CAS: 64058-95-3
Standard SMILES: Cl.NC(CS)=NC12CC3CC(CC(C3)C1)C2.O
InChIKey: GNBXJURZZRJOAT-UHFFFAOYSA-N
Molecular formula: C12H23ClN2OS
Average molar mass: 278.84 g/mol
Monoisotopic mass: 278.1219622

Names & identifiers

Preferred name: Acetamidine, N-(1-adamantyl)-2-mercapto-, hydrochloride, hydrate
IUPAC: N'-(1-adamantyl)-2-sulfanylethanimidamide;hydrate;hydrochloride

Names & synonyms

64058-95-3Acetamidine, N-(1-adamantyl)-2-mercapto-, hydrochloride, hydrateN-(1-Adamantyl)-2-mercaptoacetamidine hydrochloride hydrateDTXSID00214241RefChem:315645DTXCID00136732(1E)-N'-(Adamantan-1-yl)(sulfanyl)ethanimidamide--hydrogen chloride--water (1/1/1)

Database identifiers

CAS: 64058-95-3
PubChem CID: 64455
DTXSID: DTXSID00214241

Properties

Computed structural properties

Topological polar surface area: 40.4 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 257

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