| CAS Number | 879361-52-1 |
| Catalog Number | AG019PM9 |
| Chemical Name | 4-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)benzonitrile |
| IUPAC Name | 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzonitrile |
| InChI | InChI=1S/C15H9N3OS/c16-9-10-5-7-11(8-6-10)18-14(19)12-3-1-2-4-13(12)17-15(18)20/h1-8H,(H,17,20) |
| InChI Key | KXWOFDJBZRJMDJ-UHFFFAOYSA-N |
| MDL Number | MFCD08444232 |
| Molecular Formula | C15H9N3OS |
| Molecular Weight | 279.3165 |
| SMILES | SC1N(C2=CC=C(C#N)C=C2)C(=O)C2=C(C=CC=C2)N=1 |
| Synonyms | 4-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)benzonitrile,
4-(2-mercapto-4-oxoquinazolin-3(4H)-yl)benzonitrile,
879361-52-1,
EN300-24298,
AC1Q7GCZ,
CTK7C7830,
CTK8F5292,
ZINC12504978,
AKOS001288388,
AKOS009002473,
MCULE-1669596035,
NE35316,
Z90290655,
|
| Complexity | 461 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 279.047g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 279.317g/mol |
| Monoisotopic Mass | 279.047g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 88.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number