| CAS Number | 1038302-66-7 |
| Catalog Number | AG019W5C |
| Chemical Name | 1-(2,4-dimethylphenyl)-1H-1,3-benzodiazole-2-thiol |
| IUPAC Name | 3-(2,4-dimethylphenyl)-1H-benzimidazole-2-thione |
| InChI | InChI=1S/C15H14N2S/c1-10-7-8-13(11(2)9-10)17-14-6-4-3-5-12(14)16-15(17)18/h3-9H,1-2H3,(H,16,18) |
| InChI Key | ULQZJIGJWAWSQT-UHFFFAOYSA-N |
| MDL Number | MFCD11543147 |
| Molecular Formula | C15H14N2S |
| Molecular Weight | 254.3501 |
| SMILES | CC1=CC(C)=C(N2C3=C(C=CC=C3)N=C2S)C=C1 |
| Synonyms | 1-(2,4-dimethylphenyl)-1H-1,3-benzodiazole-2-thiol,
1038302-66-7,
AC1Q2HXS,
CTK6B6743,
CTK8F2631,
ZINC20586017,
AKOS006034500,
MCULE-5165199395,
NE26274,
EN300-50579,
Z1462950847,
|
| Complexity | 331 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 254.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.351g/mol |
| Monoisotopic Mass | 254.088g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 47.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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Certificate of Analysis
Lot Number