4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride

C30H32ClN7O4S2 — CID 24899068

About 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride

4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride (PubChem CID 24899068) has the molecular formula C30H32ClN7O4S2 and a molecular weight of 654.22 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride
• PubChem CID: 24899068
• Molecular Formula: C30H32ClN7O4S2
• Molecular Weight: 654.22 g/mol
• Exact Mass: 653.16
• IUPAC Name: 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride
• SMILES: COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ccc(C)cc6)cc5)CC4)c3c2cc1OC.Cl
• InChI: InChI=1S/C30H31N7O4S2.ClH/c1-19-4-6-21(7-5-19)35-43(38,39)22-10-8-20(9-11-22)33-30(42)37-14-12-36(13-15-37)29-27-23-16-25(40-2)26(41-3)17-24(23)34-28(27)31-18-32-29;/h4-11,16-18,35H,12-15H2,1-3H3,(H,33,42)(H,31,32,34);1H
• InChIKey: XWRRTYJDTWNJDP-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.22
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride?

The IUPAC name of 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride (CID 24899068) is 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride.

What is the SMILES notation for 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride?

The canonical SMILES for 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride is COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ccc(C)cc6)cc5)CC4)c3c2cc1OC.Cl.

What is the InChIKey of 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride?

The InChIKey is XWRRTYJDTWNJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4S2.ClH/c1-19-4-6-21(7-5-19)35-43(38,39)22-10-8-20(9-11-22)33-30(42)37-14-12-36(13-15-37)29-27-23-16-25(40-2)26(41-3)17-24(23)34-28(27)31-18-32-29;/h4-11,16-18,35H,12-15H2,1-3H3,(H,33,42)(H,31,32,34);1H.

What are the key properties of 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride?

4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride has a molecular weight of 654.22 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride is sourced from PubChem (CID 24899068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).