C1A
Summary
| Name: | (2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carbamimidoylcarbamimidothioate) |
| Synonyms: | 4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]SULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE |
| Formula: | C14 H22 N8 S2 |
| Formal charge: | 0 |
| Formula weight: | 366.508 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carbamimidoylcarbamimidothioate) |
| OpenEye OEToolkits | 1.7.2 | [4-[(N-carbamimidoylcarbamimidoyl)sulfanylmethyl]-2,5-dimethyl-phenyl]methyl N-carbamimidoylcarbamimidothioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S(C(=[N@H])NC(=[N@H])N)Cc1cc(c(cc1C)CSC(=[N@H])NC(=[N@H])N)C |
| InChI | InChI | 1.03 | InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22) |
| InChIKey | InChI | 1.03 | UQMGTQSCMRRWFV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N |
| SMILES | CACTVS | 3.370 | Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | [H]/N=C(/N/C(=N\[H])/SCc1c(cc(c(c1)C)CS/C(=N/[H])/N/C(=N/[H])/N)C)\N |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1cc(c(cc1CSC(=N)NC(=N)N)C)CSC(=N)NC(=N)N |
