C137H229N75O9S6 — CID 158922601
1-carbamimidoyl-1,3-dimethyl-3-[(5-methylfuran-2-yl)methyl]guanidine;1-carbamimidoyl-1-methyl-2-[(5-methylfuran-2-yl)methyl]guanidine;1-carbamimidoyl-1-methyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;3-(diaminomethylidene)-1,2-dimethyl-1-[(5-methylthiophen-2-yl)methyl]guanidine;1-(diaminomethylidene)-2-[(5-methylfuran-2-yl)methyl]guanidine;1-(diaminomethylidene)-2-methyl-3-[(5-methylfuran-2-yl)methyl]guanidine;bis(3-(diaminomethylidene)-1-methyl-1-[(5-methylfuran-2-yl)methyl]guanidine);1-(diaminomethylidene)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;3-(diaminomethylidene)-1-methyl-1-[(5-methylthiophen-2-yl)methyl]guanidine;1-(diaminomethylidene)-2-[(5-methylthiophen-2-yl)methyl]guanidine;1,1-dimethyl-2-[N'-[(5-methylfuran-2-yl)methyl]carbamimidoyl]guanidine;1-(N'-methylcarbamimidoyl)-2-[(5-methylfuran-2-yl)methyl]guanidine;1-(N'-methylcarbamimidoyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;1-methyl-2-(N'-methylcarbamimidoyl)-1-[(5-methylfuran-2-yl)methyl]guanidine (PubChem CID 158922601) has the molecular formula C137H229N75O9S6 and a molecular weight of 3263.26 g/mol. Its IUPAC name is 1-carbamimidoyl-1,3-dimethyl-3-[(5-methylfuran-2-yl)methyl]guanidine;1-carbamimidoyl-1-methyl-2-[(5-methylfuran-2-yl)methyl]guanidine;1-carbamimidoyl-1-methyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;3-(diaminomethylidene)-1,2-dimethyl-1-[(5-methylthiophen-2-yl)methyl]guanidine;1-(diaminomethylidene)-2-[(5-methylfuran-2-yl)methyl]guanidine;1-(diaminomethylidene)-2-methyl-3-[(5-methylfuran-2-yl)methyl]guanidine;bis(3-(diaminomethylidene)-1-methyl-1-[(5-methylfuran-2-yl)methyl]guanidine);1-(diaminomethylidene)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;3-(diaminomethylidene)-1-methyl-1-[(5-methylthiophen-2-yl)methyl]guanidine;1-(diaminomethylidene)-2-[(5-methylthiophen-2-yl)methyl]guanidine;1,1-dimethyl-2-[N'-[(5-methylfuran-2-yl)methyl]carbamimidoyl]guanidine;1-(N'-methylcarbamimidoyl)-2-[(5-methylfuran-2-yl)methyl]guanidine;1-(N'-methylcarbamimidoyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;1-methyl-2-(N'-methylcarbamimidoyl)-1-[(5-methylfuran-2-yl)methyl]guanidine.
| Compound Name | 1-carbamimidoyl-1,3-dimethyl-3-[(5-methylfuran-2-yl)methyl]guanidine;1-carbamimidoyl-1-methyl-2-[(5-methylfuran-2-yl)methyl]guanidine;1-carbamimidoyl-1-methyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;3-(diaminomethylidene)-1,2-dimethyl-1-[(5-methylthiophen-2-yl)methyl]guanidine;1-(diaminomethylidene)-2-[(5-methylfuran-2-yl)methyl]guanidine;1-(diaminomethylidene)-2-methyl-3-[(5-methylfuran-2-yl)methyl]guanidine;bis(3-(diaminomethylidene)-1-methyl-1-[(5-methylfuran-2-yl)methyl]guanidine);1-(diaminomethylidene)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;3-(diaminomethylidene)-1-methyl-1-[(5-methylthiophen-2-yl)methyl]guanidine;1-(diaminomethylidene)-2-[(5-methylthiophen-2-yl)methyl]guanidine;1,1-dimethyl-2-[N'-[(5-methylfuran-2-yl)methyl]carbamimidoyl]guanidine;1-(N'-methylcarbamimidoyl)-2-[(5-methylfuran-2-yl)methyl]guanidine;1-(N'-methylcarbamimidoyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;1-methyl-2-(N'-methylcarbamimidoyl)-1-[(5-methylfuran-2-yl)methyl]guanidine |
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| PubChem CID | 158922601 |
| Molecular Formula | C137H229N75O9S6 |
| Molecular Weight | 3263.26 g/mol |
| Exact Mass | 3260.81 |
| IUPAC Name | 1-carbamimidoyl-1,3-dimethyl-3-[(5-methylfuran-2-yl)methyl]guanidine;1-carbamimidoyl-1-methyl-2-[(5-methylfuran-2-yl)methyl]guanidine;1-carbamimidoyl-1-methyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;3-(diaminomethylidene)-1,2-dimethyl-1-[(5-methylthiophen-2-yl)methyl]guanidine;1-(diaminomethylidene)-2-[(5-methylfuran-2-yl)methyl]guanidine;1-(diaminomethylidene)-2-methyl-3-[(5-methylfuran-2-yl)methyl]guanidine;bis(3-(diaminomethylidene)-1-methyl-1-[(5-methylfuran-2-yl)methyl]guanidine);1-(diaminomethylidene)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;3-(diaminomethylidene)-1-methyl-1-[(5-methylthiophen-2-yl)methyl]guanidine;1-(diaminomethylidene)-2-[(5-methylthiophen-2-yl)methyl]guanidine;1,1-dimethyl-2-[N'-[(5-methylfuran-2-yl)methyl]carbamimidoyl]guanidine;1-(N'-methylcarbamimidoyl)-2-[(5-methylfuran-2-yl)methyl]guanidine;1-(N'-methylcarbamimidoyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;1-methyl-2-(N'-methylcarbamimidoyl)-1-[(5-methylfuran-2-yl)methyl]guanidine |
| SMILES | C/N=C(/N=C(N)N)N(C)Cc1ccc(C)s1.C/N=C(/N=C(N)N)NCc1ccc(C)o1.C/N=C(/N=C(N)N)NCc1ccc(C)s1.C/N=C(\N)N/C(N)=N/Cc1ccc(C)o1.C/N=C(\N)N/C(N)=N/Cc1ccc(C)s1.C/N=C(\N)N=C(N)N(C)Cc1ccc(C)o1.Cc1ccc(C/N=C(\N)N=C(N)N(C)C)o1.Cc1ccc(C/N=C(\N)N=C(N)N)o1.Cc1ccc(C/N=C(\N)N=C(N)N)s1.[H]/N=C(/N(C)Cc1ccc(C)o1)N(C)/C(N)=N/[H].[H]/N=C(/N=C(N)N)N(C)Cc1ccc(C)o1.[H]/N=C(/N=C(N)N)N(C)Cc1ccc(C)o1.[H]/N=C(/N=C(N)N)N(C)Cc1ccc(C)s1.[H]/N=C(\N)N(C)/C(N)=N/Cc1ccc(C)o1.[H]/N=C(\N)N(C)/C(N)=N/Cc1ccc(C)s1 |
| InChI | InChI=1S/3C10H17N5O.C10H17N5S.5C9H15N5O.4C9H15N5S.C8H13N5O.C8H13N5S/c1-7-4-5-8(16-7)6-13-9(11)14-10(12)15(2)3;1-7-4-5-8(16-7)6-15(3)10(12)14-9(11)13-2;1-7-4-5-8(16-7)6-14(2)10(13)15(3)9(11)12;1-7-4-5-8(16-7)6-15(3)10(13-2)14-9(11)12;1-6-3-4-7(15-6)5-13-9(11)14-8(10)12-2;2*1-6-3-4-7(15-6)5-14(2)9(12)13-8(10)11;1-6-3-4-7(15-6)5-13-9(12)14(2)8(10)11;1-6-3-4-7(15-6)5-13-9(12-2)14-8(10)11;1-6-3-4-7(15-6)5-13-9(11)14-8(10)12-2;1-6-3-4-7(15-6)5-14(2)9(12)13-8(10)11;1-6-3-4-7(15-6)5-13-9(12)14(2)8(10)11;1-6-3-4-7(15-6)5-13-9(12-2)14-8(10)11;2*1-5-2-3-6(14-5)4-12-8(11)13-7(9)10/h2*4-5H,6H2,1-3H3,(H4,11,12,13,14);4-5,13H,6H2,1-3H3,(H3,11,12);4-5H,6H2,1-3H3,(H4,11,12,13,14);3-4H,5H2,1-2H3,(H5,10,11,12,13,14);2*3-4H,5H2,1-2H3,(H5,10,11,12,13);3-4H,5H2,1-2H3,(H3,10,11)(H2,12,13);2*3-4H,5H2,1-2H3,(H5,10,11,12,13,14);3-4H,5H2,1-2H3,(H5,10,11,12,13);3-4H,5H2,1-2H3,(H3,10,11)(H2,12,13);3-4H,5H2,1-2H3,(H5,10,11,12,13,14);2*2-3H,4H2,1H3,(H6,9,10,11,12,13)/b;;13-10-;;;;;;;;;;;; |
| InChIKey | JIAIKHLUSWZVDU-KQHWRAFBSA-N |
| XLogP | 4.67 |
| TPSA | 1456.63 Ų |
| H-Bond Donors | 42 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 227 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3263.26 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 42 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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