4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide

C26H22ClF3N9O2S2+ — CID 123222207

About 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide

4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide (PubChem CID 123222207) has the molecular formula C26H22ClF3N9O2S2+ and a molecular weight of 649.10 g/mol. Its IUPAC name is 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
• PubChem CID: 123222207
• Molecular Formula: C26H22ClF3N9O2S2+
• Molecular Weight: 649.10 g/mol
• Exact Mass: 648.10
• IUPAC Name: 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
• SMILES: O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(c3[nH+]cnc4[nH]c5cc(C(F)(F)F)c(Cl)cc5c34)CC2)cc1
• InChI: InChI=1S/C26H21ClF3N9O2S2/c27-19-12-17-20(13-18(19)26(28,29)30)36-22-21(17)23(34-14-33-22)38-8-10-39(11-9-38)25(42)35-15-2-4-16(5-3-15)43(40,41)37-24-31-6-1-7-32-24/h1-7,12-14H,8-11H2,(H,35,42)(H,31,32,37)(H,33,34,36)/p+1
• InChIKey: JSZRWNOZGSYECN-UHFFFAOYSA-O
• XLogP: 4.31
• TPSA: 133.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.10
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?

The IUPAC name of 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide (CID 123222207) is 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide.

What is the SMILES notation for 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?

The canonical SMILES for 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide is O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(c3[nH+]cnc4[nH]c5cc(C(F)(F)F)c(Cl)cc5c34)CC2)cc1.

What is the InChIKey of 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?

The InChIKey is JSZRWNOZGSYECN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21ClF3N9O2S2/c27-19-12-17-20(13-18(19)26(28,29)30)36-22-21(17)23(34-14-33-22)38-8-10-39(11-9-38)25(42)35-15-2-4-16(5-3-15)43(40,41)37-24-31-6-1-7-32-24/h1-7,12-14H,8-11H2,(H,35,42)(H,31,32,37)(H,33,34,36)/p+1.

What are the key properties of 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?

4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 649.10 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 123222207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).