bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide

C127H118Cl4F7N45O10S15 — CID 158385633

About bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide

bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide (PubChem CID 158385633) has the molecular formula C127H118Cl4F7N45O10S15 and a molecular weight of 3190.45 g/mol. Its IUPAC name is bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
• PubChem CID: 158385633
• Molecular Formula: C127H118Cl4F7N45O10S15
• Molecular Weight: 3190.45 g/mol
• Exact Mass: 3185.46
• IUPAC Name: bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6cc(C(F)(F)F)c(Cl)cc6c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6cc(C(F)(F)F)c(Cl)cc6c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6cc(F)ccc6c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6ccc(Cl)cc6c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6ccc(Cl)cc6c45)CC3)cc2)s1
• InChI: InChI=1S/2C26H23ClF3N9O2S3.2C25H24ClN9O2S3.C25H24FN9O2S3/c2*1-2-20-35-36-24(43-20)37-44(40,41)15-5-3-14(4-6-15)33-25(42)39-9-7-38(8-10-39)23-21-16-11-18(27)17(26(28,29)30)12-19(16)34-22(21)31-13-32-23;2*1-2-20-31-32-24(39-20)33-40(36,37)17-6-4-16(5-7-17)29-25(38)35-11-9-34(10-12-35)23-21-18-13-15(26)3-8-19(18)30-22(21)27-14-28-23;1-2-20-31-32-24(39-20)33-40(36,37)17-6-4-16(5-7-17)29-25(38)35-11-9-34(10-12-35)23-21-18-8-3-15(26)13-19(18)30-22(21)27-14-28-23/h2*3-6,11-13H,2,7-10H2,1H3,(H,33,42)(H,36,37)(H,31,32,34);3*3-8,13-14H,2,9-12H2,1H3,(H,29,38)(H,32,33)(H,27,28,30)
• InChIKey: GWIIVCLJQHPKQD-UHFFFAOYSA-N
• XLogP: 24.01
• TPSA: 660.15 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 45
• Rotatable Bonds: 30
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3190.45
LogP ≤ 5	24.01
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?

The IUPAC name of bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide (CID 158385633) is bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide.

What is the SMILES notation for bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?

The canonical SMILES for bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6cc(C(F)(F)F)c(Cl)cc6c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6cc(C(F)(F)F)c(Cl)cc6c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6cc(F)ccc6c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6ccc(Cl)cc6c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6ccc(Cl)cc6c45)CC3)cc2)s1.

What is the InChIKey of bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?

The InChIKey is GWIIVCLJQHPKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23ClF3N9O2S3.2C25H24ClN9O2S3.C25H24FN9O2S3/c2*1-2-20-35-36-24(43-20)37-44(40,41)15-5-3-14(4-6-15)33-25(42)39-9-7-38(8-10-39)23-21-16-11-18(27)17(26(28,29)30)12-19(16)34-22(21)31-13-32-23;2*1-2-20-31-32-24(39-20)33-40(36,37)17-6-4-16(5-7-17)29-25(38)35-11-9-34(10-12-35)23-21-18-13-15(26)3-8-19(18)30-22(21)27-14-28-23;1-2-20-31-32-24(39-20)33-40(36,37)17-6-4-16(5-7-17)29-25(38)35-11-9-34(10-12-35)23-21-18-8-3-15(26)13-19(18)30-22(21)27-14-28-23/h2*3-6,11-13H,2,7-10H2,1H3,(H,33,42)(H,36,37)(H,31,32,34);3*3-8,13-14H,2,9-12H2,1H3,(H,29,38)(H,32,33)(H,27,28,30).

What are the key properties of bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?

bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide has a molecular weight of 3190.45 g/mol, XLogP of 24.01, 30 rotatable bonds, 15 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 158385633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).