C87H139N61O9S2 — CID 161127894
1-carbamimidoyl-3-(furan-2-yl)-1,3-dimethylguanidine;1-carbamimidoyl-2-(furan-2-yl)-1-methylguanidine;3-(diaminomethylidene)-1-(furan-2-yl)-1,2-dimethylguanidine;1-(diaminomethylidene)-2-(furan-2-yl)guanidine;1-(diaminomethylidene)-3-(furan-2-yl)-2-methylguanidine;3-(diaminomethylidene)-1-(furan-2-yl)-1-methylguanidine;3-(diaminomethylidene)-1-methyl-1-thiophen-2-ylguanidine;1-(diaminomethylidene)-2-thiophen-2-ylguanidine;1,1-dimethyl-2-[N'-(1H-pyrrol-2-yl)carbamimidoyl]guanidine;2-[N'-(furan-2-yl)carbamimidoyl]-1,1-dimethylguanidine;1-[N'-(furan-2-yl)carbamimidoyl]-2-methylguanidine;1-(furan-2-yl)-1-methyl-2-(N'-methylcarbamimidoyl)guanidine (PubChem CID 161127894) has the molecular formula C87H139N61O9S2 and a molecular weight of 2247.62 g/mol. Its IUPAC name is 1-carbamimidoyl-3-(furan-2-yl)-1,3-dimethylguanidine;1-carbamimidoyl-2-(furan-2-yl)-1-methylguanidine;3-(diaminomethylidene)-1-(furan-2-yl)-1,2-dimethylguanidine;1-(diaminomethylidene)-2-(furan-2-yl)guanidine;1-(diaminomethylidene)-3-(furan-2-yl)-2-methylguanidine;3-(diaminomethylidene)-1-(furan-2-yl)-1-methylguanidine;3-(diaminomethylidene)-1-methyl-1-thiophen-2-ylguanidine;1-(diaminomethylidene)-2-thiophen-2-ylguanidine;1,1-dimethyl-2-[N'-(1H-pyrrol-2-yl)carbamimidoyl]guanidine;2-[N'-(furan-2-yl)carbamimidoyl]-1,1-dimethylguanidine;1-[N'-(furan-2-yl)carbamimidoyl]-2-methylguanidine;1-(furan-2-yl)-1-methyl-2-(N'-methylcarbamimidoyl)guanidine.
| Compound Name | 1-carbamimidoyl-3-(furan-2-yl)-1,3-dimethylguanidine;1-carbamimidoyl-2-(furan-2-yl)-1-methylguanidine;3-(diaminomethylidene)-1-(furan-2-yl)-1,2-dimethylguanidine;1-(diaminomethylidene)-2-(furan-2-yl)guanidine;1-(diaminomethylidene)-3-(furan-2-yl)-2-methylguanidine;3-(diaminomethylidene)-1-(furan-2-yl)-1-methylguanidine;3-(diaminomethylidene)-1-methyl-1-thiophen-2-ylguanidine;1-(diaminomethylidene)-2-thiophen-2-ylguanidine;1,1-dimethyl-2-[N'-(1H-pyrrol-2-yl)carbamimidoyl]guanidine;2-[N'-(furan-2-yl)carbamimidoyl]-1,1-dimethylguanidine;1-[N'-(furan-2-yl)carbamimidoyl]-2-methylguanidine;1-(furan-2-yl)-1-methyl-2-(N'-methylcarbamimidoyl)guanidine |
|---|---|
| PubChem CID | 161127894 |
| Molecular Formula | C87H139N61O9S2 |
| Molecular Weight | 2247.62 g/mol |
| Exact Mass | 2246.17 |
| IUPAC Name | 1-carbamimidoyl-3-(furan-2-yl)-1,3-dimethylguanidine;1-carbamimidoyl-2-(furan-2-yl)-1-methylguanidine;3-(diaminomethylidene)-1-(furan-2-yl)-1,2-dimethylguanidine;1-(diaminomethylidene)-2-(furan-2-yl)guanidine;1-(diaminomethylidene)-3-(furan-2-yl)-2-methylguanidine;3-(diaminomethylidene)-1-(furan-2-yl)-1-methylguanidine;3-(diaminomethylidene)-1-methyl-1-thiophen-2-ylguanidine;1-(diaminomethylidene)-2-thiophen-2-ylguanidine;1,1-dimethyl-2-[N'-(1H-pyrrol-2-yl)carbamimidoyl]guanidine;2-[N'-(furan-2-yl)carbamimidoyl]-1,1-dimethylguanidine;1-[N'-(furan-2-yl)carbamimidoyl]-2-methylguanidine;1-(furan-2-yl)-1-methyl-2-(N'-methylcarbamimidoyl)guanidine |
| SMILES | C/N=C(/N=C(N)N)N(C)c1ccco1.C/N=C(/N=C(N)N)Nc1ccco1.C/N=C(\N)N=C(N)N(C)c1ccco1.C/N=C(\N)NC(N)=Nc1ccco1.CN(C)C(N)=NC(N)=Nc1ccc[nH]1.CN(C)C(N)=NC(N)=Nc1ccco1.NC(N)=NC(N)=Nc1ccco1.NC(N)=NC(N)=Nc1cccs1.[H]/N=C(\N)N(C)/C(=N\[H])N(C)c1ccco1.[H]/N=C(\N)N(C)C(N)=Nc1ccco1.[H]/N=C(\N=C(N)N)N(C)c1ccco1.[H]/N=C(\N=C(N)N)N(C)c1cccs1 |
| InChI | InChI=1S/C8H14N6.4C8H13N5O.4C7H11N5O.C7H11N5S.C6H9N5O.C6H9N5S/c1-14(2)8(10)13-7(9)12-6-4-3-5-11-6;1-13(2)8(10)12-7(9)11-6-4-3-5-14-6;1-11-7(9)12-8(10)13(2)6-4-3-5-14-6;1-12(6-4-3-5-14-6)8(11)13(2)7(9)10;1-11-8(12-7(9)10)13(2)6-4-3-5-14-6;1-10-6(8)12-7(9)11-5-3-2-4-13-5;1-12(5-3-2-4-13-5)7(10)11-6(8)9;1-12(6(8)9)7(10)11-5-3-2-4-13-5;1-10-7(12-6(8)9)11-5-3-2-4-13-5;1-12(5-3-2-4-13-5)7(10)11-6(8)9;2*7-5(8)11-6(9)10-4-2-1-3-12-4/h3-5,11H,1-2H3,(H4,9,10,12,13);2*3-5H,1-2H3,(H4,9,10,11,12);3-5,11H,1-2H3,(H3,9,10);3-5H,1-2H3,(H4,9,10,11,12);2-4H,1H3,(H5,8,9,10,11,12);2-4H,1H3,(H5,8,9,10,11);2-4H,1H3,(H3,8,9)(H2,10,11);2-4H,1H3,(H5,8,9,10,11,12);2-4H,1H3,(H5,8,9,10,11);2*1-3H,(H6,7,8,9,10,11)/b;;;11-8-;;;;;;;; |
| InChIKey | ULUJFIAOMATSFF-FOSKXQJKSA-N |
| XLogP | -0.09 |
| TPSA | 1191.86 Ų |
| H-Bond Donors | 33 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 159 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2247.62 |
| LogP ≤ 5 | -0.09 |
| H-Bond Donors ≤ 5 | 33 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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