Clonidine 4-isothiocyanate

HCID 62939

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Basic information

CAS: 81913-29-3
Standard SMILES: S=C=Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: KLZSOMBZDISYIO-UHFFFAOYSA-N
Molecular formula: C10H8Cl2N4S
Average molar mass: 287.17 g/mol
Monoisotopic mass: 285.9846728

Names & identifiers

Preferred name: Clonidine 4-isothiocyanate
IUPAC: N-(2,6-dichloro-4-isothiocyanatophenyl)-4,5-dihydro-1H-imidazol-2-amine
English name: Clonidine 4-isothiocyanate
Molecular formula: C10H8Cl2N4S
Molecular weight: 287.16832

Names & synonyms

Clonidine 4-isothiocyanate4-Isothiocyanato clonidine81913-29-3Clonidine para-isothiocyanateDTXSID102314641H-Imidazol-2-amine, N-(2,6-dichloro-4-isothiocyanatophenyl)-4,5-dihydro-RefChem:127061DTXCID10153955N-(2,6-dichloro-4-isothiocyanatophenyl)-4,5-dihydro-1H-imidazol-2-amine

Database identifiers

CAS: 81913-29-3
PubChem CID: 62939
DTXSID: DTXSID10231464

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 80.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 344

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