(6-Chloro-3-hydroxy-4-phenyl-3lambda(5)-quinazolin-2-yl)methyl thiocyanate
Basic information
- CAS
27020-28-6- Standard SMILES
N#CSCc1nc2ccc(Cl)cc2c(-c2ccccc2)[n+]1[O-]- InChIKey
YROBDNZTTZNXLP-UHFFFAOYSA-N- Molecular formula
- C16H10ClN3OS
- Average molar mass
- 327.8 g/mol
- Monoisotopic mass
- 327.0233108
Names & identifiers
- Preferred name
- (6-Chloro-3-hydroxy-4-phenyl-3lambda(5)-quinazolin-2-yl)methyl thiocyanate
- IUPAC
- (6-chloro-3-oxido-4-phenylquinazolin-3-ium-2-yl)methyl thiocyanate
Names & synonyms
27020-28-6(6-Chloro-3-hydroxy-4-phenyl-3lambda(5)-quinazolin-2-yl)methyl thiocyanateNSC 286151DTXSID20181507RefChem:209719DTXCID90103998NSC286151NSC-286151SC4P44CU2DCHEMBL1980174NCI60_002344Quinazoline, 6-chloro-4-phenyl-2-(thiocyanatomethyl)-, 3-oxide
Show more names
(6-chloro-3-oxido-4-phenyl-quinazolin-3-ium-2-yl)methyl thiocyanate(6-Chloro-3-oxo-4-phenyl-3lambda~5~-quinazolin-2-yl)methyl thiocyanateThiocyanic acid, (6-chloro-3-oxido-4-phenyl-2-quinazolinyl)methyl esterThiocyanic acid, (6-chloro-4-phenyl-2-quinazolinyl)methyl ester 3-oxideThiocyanic acid, (6-chloro-4-phenyl-2-quinazolinyl)methyl ester, N-oxide(6-Chloro-3-hydroxy-4-phenyl-3.lambda.~5~-quinazolin-2-yl)methyl thiocyanate6-CHLORO-2-[(CYANOSULFANYL)METHYL]-4-PHENYLQUINAZOLIN-3-IUM-3-OLATE
Database identifiers
- CAS
27020-28-6- PubChem CID
- 494208
- DTXSID
DTXSID20181507- ChEMBL
CHEMBL1980174- UNII
- SC4P44CU2D
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 87.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 423
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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