| CAS Number | 1204298-76-9 |
| Catalog Number | AG008UIU(AGN-PC-0WNNMF) |
| Chemical Name | 6-(Difluoromethyl)-4-hydroxypyrimidine-2(1H)-thione |
| IUPAC Name | 6-(difluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one |
| InChI | InChI=1S/C5H4F2N2OS/c6-4(7)2-1-3(10)9-5(11)8-2/h1,4H,(H2,8,9,10,11) |
| InChI Key | RPFVUMOHGFOCGJ-UHFFFAOYSA-N |
| MDL Number | MFCD12827718 |
| Molecular Formula | C5H4F2N2OS |
| Molecular Weight | 178.1599 |
| SMILES | OC1=NC(S)=NC(C(F)F)=C1 |
| Synonyms | 1204298-76-9,
6-Difluoromethyl-2-mercapto-pyrimidin-4-ol,
4-HYDROXY-2-THIO-6-(DIFLUOROMETHYL)PYRIMIDINE,
DTXSID00622342,
6-(difluoromethyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one,
ZINC44831872,
AKOS027430949,
AKOS032464727,
6-(Difluoromethyl)-2-mercaptopyrimidin-4-ol,
6-(difluoromethyl)-2-sulfanylpyrimidin-4-ol,
C-2421,
F1967-9098,
Z2160887197,
6-(Difluoromethyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one,
6-(difluoromethyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one,
|
| Complexity | 239 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.001g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.157g/mol |
| Monoisotopic Mass | 178.001g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 73.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number