JT2
Summary
| Name: | 4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide |
| Formula: | C13 H18 N4 S2 |
| Formal charge: | 0 |
| Formula weight: | 294.439 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H18N4S2/c1-7(5-14)17-10-2-8(6-18)3-11-9(10)4-12(19-11)13(15)16/h2-4,7,17-18H,5-6,14H2,1H3,(H3,15,16)/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | QYPDCDACLUDSPR-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N |
| SMILES | CACTVS | 3.385 | C[CH](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\c1cc2c(cc(cc2s1)CS)N[C@@H](C)CN)/N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CN)Nc1cc(cc2c1cc(s2)C(=N)N)CS |
