N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium)

C85H84N27O10S10Y3-3 — CID 158490453

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium)

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium) (PubChem CID 158490453) has the molecular formula C85H84N27O10S10Y3-3 and a molecular weight of 2231.17 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium).

Molecular Properties

• Compound Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium)
• PubChem CID: 158490453
• Molecular Formula: C85H84N27O10S10Y3-3
• Molecular Weight: 2231.17 g/mol
• Exact Mass: 2229.13
• IUPAC Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium)
• SMILES: CC(=O)NS(=O)(=O)c1ccc(N=C=S)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ncnc4[nH]c5c[c-]c(C)cc5c34)CC2)cc1.CCc1nnc(NS(=O)(=O)c2ccc(N=C=S)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6c[c-]c(C)cc6c45)CC3)cc2)s1.Cc1[c-]cc2[nH]c3ncnc(N4CCNCC4)c3c2c1.[Y].[Y].[Y]
• InChI: InChI=1S/C26H26N9O2S3.C24H24N7O3S2.C15H16N5.C11H10N4O2S3.C9H8N2O3S2.3Y/c1-3-21-31-32-25(39-21)33-40(36,37)18-7-5-17(6-8-18)29-26(38)35-12-10-34(11-13-35)24-22-19-14-16(2)4-9-20(19)30-23(22)27-15-28-24;1-15-3-8-20-19(13-15)21-22(28-20)25-14-26-23(21)30-9-11-31(12-10-30)24(35)27-17-4-6-18(7-5-17)36(33,34)29-16(2)32;1-10-2-3-12-11(8-10)13-14(19-12)17-9-18-15(13)20-6-4-16-5-7-20;1-2-10-13-14-11(19-10)15-20(16,17)9-5-3-8(4-6-9)12-7-18;1-7(12)11-16(13,14)9-4-2-8(3-5-9)10-6-15;;;/h5-9,14-15H,3,10-13H2,1-2H3,(H,29,38)(H,32,33)(H,27,28,30);4-8,13-14H,9-12H2,1-2H3,(H,27,35)(H,29,32)(H,25,26,28);3,8-9,16H,4-7H2,1H3,(H,17,18,19);3-6H,2H2,1H3,(H,14,15);2-5H,1H3,(H,11,12);;;/q3*-1
• InChIKey: ZOGMXMILKYFJQM-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 472.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2231.17
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium)?

The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium) (CID 158490453) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium).

What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium)?

The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium) is CC(=O)NS(=O)(=O)c1ccc(N=C=S)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ncnc4[nH]c5c[c-]c(C)cc5c34)CC2)cc1.CCc1nnc(NS(=O)(=O)c2ccc(N=C=S)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6c[c-]c(C)cc6c45)CC3)cc2)s1.Cc1[c-]cc2[nH]c3ncnc(N4CCNCC4)c3c2c1.[Y].[Y].[Y].

What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium)?

The InChIKey is ZOGMXMILKYFJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N9O2S3.C24H24N7O3S2.C15H16N5.C11H10N4O2S3.C9H8N2O3S2.3Y/c1-3-21-31-32-25(39-21)33-40(36,37)18-7-5-17(6-8-18)29-26(38)35-12-10-34(11-13-35)24-22-19-14-16(2)4-9-20(19)30-23(22)27-15-28-24;1-15-3-8-20-19(13-15)21-22(28-20)25-14-26-23(21)30-9-11-31(12-10-30)24(35)27-17-4-6-18(7-5-17)36(33,34)29-16(2)32;1-10-2-3-12-11(8-10)13-14(19-12)17-9-18-15(13)20-6-4-16-5-7-20;1-2-10-13-14-11(19-10)15-20(16,17)9-5-3-8(4-6-9)12-7-18;1-7(12)11-16(13,14)9-4-2-8(3-5-9)10-6-15;;;/h5-9,14-15H,3,10-13H2,1-2H3,(H,29,38)(H,32,33)(H,27,28,30);4-8,13-14H,9-12H2,1-2H3,(H,27,35)(H,29,32)(H,25,26,28);3,8-9,16H,4-7H2,1H3,(H,17,18,19);3-6H,2H2,1H3,(H,14,15);2-5H,1H3,(H,11,12);;;/q3*-1;;;;;.

What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium)?

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium) has a molecular weight of 2231.17 g/mol, XLogP of 12.02, 19 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[[4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide;6-methyl-4-piperazin-1-yl-7,9-dihydropyrimido[4,5-b]indol-7-ide;tris(yttrium) is sourced from PubChem (CID 158490453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).