WHI
Summary
| Name: | 6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one |
| Formula: | C12 H11 Cl N2 O S2 |
| Formal charge: | 0 |
| Formula weight: | 298.812 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one |
| OpenEye OEToolkits | 2.0.7 | 6-[(4-chlorophenyl)methylsulfanylmethyl]-2-sulfanylidene-1~{H}-pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S=C1NC(CSCc2ccc(Cl)cc2)=CC(=O)N1 |
| InChI | InChI | 1.06 | InChI=1S/C12H11ClN2OS2/c13-9-3-1-8(2-4-9)6-18-7-10-5-11(16)15-12(17)14-10/h1-5H,6-7H2,(H2,14,15,16,17) |
| InChIKey | InChI | 1.06 | CGTVYNNKSPPIRD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(CSCC2=CC(=O)NC(=S)N2)cc1 |
| SMILES | CACTVS | 3.385 | Clc1ccc(CSCC2=CC(=O)NC(=S)N2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CSCC2=CC(=O)NC(=S)N2)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CSCC2=CC(=O)NC(=S)N2)Cl |
