| CAS Number | 179041-13-5 |
| Catalog Number | AG019II4 |
| Chemical Name | 3-(1-Hydroxybutan-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one |
| IUPAC Name | 3-(1-hydroxybutan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one |
| InChI | InChI=1S/C12H14N2O2S/c1-2-8(7-15)14-11(16)9-5-3-4-6-10(9)13-12(14)17/h3-6,8,15H,2,7H2,1H3,(H,13,17) |
| InChI Key | AOBVXRZVXJMGGN-UHFFFAOYSA-N |
| MDL Number | MFCD04608659 |
| Molecular Formula | C12H14N2O2S |
| Molecular Weight | 250.3168 |
| SMILES | CCC(N1C(=O)C2=C(C=CC=C2)N=C1S)CO |
| Synonyms | 3-(1-hydroxybutan-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one,
179041-13-5,
3-[1-(hydroxymethyl)propyl]-2-mercaptoquinazolin-4(3H)-one,
AC1MXKU7,
AC1Q2SH5,
CTK6C8949,
AKOS023093170,
NE24255,
EN300-06786,
SR-01000044630,
SR-01000044630-1,
Z56926670,
3-(1-hydroxybutan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one,
ZINC03331456,
CID3791996,
|
| Complexity | 322 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 250.078g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 250.316g/mol |
| Monoisotopic Mass | 250.078g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 84.7A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number