Thiocyanic acid, 4-(hexahydro-1,3-dioxoimidazo(1,5-)pyridin-2(3H)-yl)phenyl ester

HCID 190032

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Basic information

CAS: 76995-60-3
Standard SMILES: N#CSc1ccc(N2C(=O)C3CCCCN3C2=O)cc1
InChIKey: NMYZGUPUILDNQW-UHFFFAOYSA-N
Molecular formula: C14H13N3O2S
Average molar mass: 287.34 g/mol
Monoisotopic mass: 287.07284784

Names & identifiers

Preferred name: Thiocyanic acid, 4-(hexahydro-1,3-dioxoimidazo(1,5-)pyridin-2(3H)-yl)phenyl ester
IUPAC: [4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl] thiocyanate

Names & synonyms

76995-60-3Thiocyanic acid, 4-(hexahydro-1,3-dioxoimidazo(1,5-)pyridin-2(3H)-yl)phenyl esterDTXSID109982824-(1,3-Dioxohexahydroimidazo[1,5-a]pyridin-2(3H)-yl)phenyl thiocyanate

Database identifiers

CAS: 76995-60-3
PubChem CID: 190032
DTXSID: DTXSID10998282

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 89.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 464

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