BHB
Summary
| Name: | 2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H-QUINAZOLIN-4-ONE |
| Formula: | C13 H19 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 293.388 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)quinazolin-4(3H)-one |
| OpenEye OEToolkits | 1.5.0 | 2,6-diamino-8-(2-dimethylaminoethylsulfanylmethyl)-3H-quinazolin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1c2c(N=C(N1)N)c(cc(N)c2)CSCCN(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C)CCSCc1cc(N)cc2C(=O)NC(=Nc12)N |
| SMILES | CACTVS | 3.341 | CN(C)CCSCc1cc(N)cc2C(=O)NC(=Nc12)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)CCSCc1cc(cc2c1N=C(NC2=O)N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)CCSCc1cc(cc2c1N=C(NC2=O)N)N |
| InChI | InChI | 1.03 | InChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19) |
| InChIKey | InChI | 1.03 | FDIXHXDLCOSDFY-UHFFFAOYSA-N |
