N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide

C28H31N9O4S2 — CID 173486585

About N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide

N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide (PubChem CID 173486585) has the molecular formula C28H31N9O4S2 and a molecular weight of 621.75 g/mol. Its IUPAC name is N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
• PubChem CID: 173486585
• Molecular Formula: C28H31N9O4S2
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.19
• IUPAC Name: N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
• SMILES: C=C(N=C/C=C\N)NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ncnc4[nH]c5cc(OC)c(OC)cc5c34)CC2)cc1
• InChI: InChI=1S/C28H31N9O4S2/c1-18(30-10-4-9-29)35-43(38,39)20-7-5-19(6-8-20)33-28(42)37-13-11-36(12-14-37)27-25-21-15-23(40-2)24(41-3)16-22(21)34-26(25)31-17-32-27/h4-10,15-17,35H,1,11-14,29H2,2-3H3,(H,33,42)(H,31,32,34)/b9-4-,30-10?
• InChIKey: RZFDXLCVJCTAMN-FZXXUJMLSA-N
• XLogP: 2.94
• TPSA: 163.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?

The IUPAC name of N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide (CID 173486585) is N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide.

What is the SMILES notation for N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?

The canonical SMILES for N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide is C=C(N=C/C=C\N)NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ncnc4[nH]c5cc(OC)c(OC)cc5c34)CC2)cc1.

What is the InChIKey of N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?

The InChIKey is RZFDXLCVJCTAMN-FZXXUJMLSA-N. The full InChI is InChI=1S/C28H31N9O4S2/c1-18(30-10-4-9-29)35-43(38,39)20-7-5-19(6-8-20)33-28(42)37-13-11-36(12-14-37)27-25-21-15-23(40-2)24(41-3)16-22(21)34-26(25)31-17-32-27/h4-10,15-17,35H,1,11-14,29H2,2-3H3,(H,33,42)(H,31,32,34)/b9-4-,30-10?.

What are the key properties of N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?

N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide has a molecular weight of 621.75 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 173486585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).