| CAS Number | 795290-90-3 |
| Catalog Number | AG019NQJ |
| Chemical Name | 6-Bromo-3-(2-methylpropyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one |
| IUPAC Name | 6-bromo-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one |
| InChI | InChI=1S/C12H13BrN2OS/c1-7(2)6-15-11(16)9-5-8(13)3-4-10(9)14-12(15)17/h3-5,7H,6H2,1-2H3,(H,14,17) |
| InChI Key | VFDIUJNDINPEOS-UHFFFAOYSA-N |
| MDL Number | MFCD06368753 |
| Molecular Formula | C12H13BrN2OS |
| Molecular Weight | 313.2134 |
| SMILES | CC(CN1C(=O)C2=C(C=CC(=C2)Br)N=C1S)C |
| Synonyms | 6-bromo-3-(2-methylpropyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one,
795290-90-3,
6-bromo-3-isobutyl-2-mercaptoquinazolin-4(3H)-one,
AC1Q1PLA,
AC1M7Q0P,
CTK6A8307,
AKOS034471704,
ZINC100458818,
MCULE-9697490413,
NE21312,
EN300-11516,
Z57050115,
6-bromo-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one,
ZINC03330544,
CID2446569,
|
| Complexity | 335 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 311.993g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 313.213g/mol |
| Monoisotopic Mass | 311.993g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 64.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number