| CAS Number | 568555-79-3 |
| Catalog Number | AG019I5Z |
| Chemical Name | 3-[2-(4-Fluorophenyl)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one |
| IUPAC Name | 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one |
| InChI | InChI=1S/C16H13FN2OS/c17-12-7-5-11(6-8-12)9-10-19-15(20)13-3-1-2-4-14(13)18-16(19)21/h1-8H,9-10H2,(H,18,21) |
| InChI Key | PHFHBQIKAVAAKJ-UHFFFAOYSA-N |
| MDL Number | MFCD03982021 |
| Molecular Formula | C16H13FN2OS |
| Molecular Weight | 300.3506 |
| SMILES | FC1=CC=C(CCN2C(=O)C3=C(C=CC=C3)N=C2S)C=C1 |
| Synonyms | 3-[2-(4-fluorophenyl)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one,
568555-79-3,
3-[2-(4-Fluoro-phenyl)-ethyl]-2-mercapto-3H-quinazolin-4-one,
AC1Q4MDT,
AC1M65CB,
CTK7C0375,
ZINC5660106,
STK464122,
AKOS003365415,
MCULE-7057196885,
NE12747,
ST50872485,
EN300-05728,
Z56911917,
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylquinazolin-4(3H)-one,
3-[2-(4-fluorophenyl)ethyl]-2-sulfanyl-3-hydroquinazolin-4-one,
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one,
ZINC03249537,
CID2366634,
|
| Complexity | 409 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 300.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 300.351g/mol |
| Monoisotopic Mass | 300.073g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 64.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number