1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea

C24H17BrN6O4S2 — CID 118716499

About 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea

1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea (PubChem CID 118716499) has the molecular formula C24H17BrN6O4S2 and a molecular weight of 597.48 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea
• PubChem CID: 118716499
• Molecular Formula: C24H17BrN6O4S2
• Molecular Weight: 597.48 g/mol
• Exact Mass: 595.99
• IUPAC Name: 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea
• SMILES: N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H17BrN6O4S2/c25-16-3-1-15(2-4-16)22-14-30(18-9-11-20(12-10-18)37(27,34)35)23(21(22)13-26)29-24(36)28-17-5-7-19(8-6-17)31(32)33/h1-12,14H,(H2,27,34,35)(H2,28,29,36)
• InChIKey: QUURTIORVKVBCW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 156.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.48
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea?

The IUPAC name of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea (CID 118716499) is 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea.

What is the SMILES notation for 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea?

The canonical SMILES for 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea is N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea?

The InChIKey is QUURTIORVKVBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN6O4S2/c25-16-3-1-15(2-4-16)22-14-30(18-9-11-20(12-10-18)37(27,34)35)23(21(22)13-26)29-24(36)28-17-5-7-19(8-6-17)31(32)33/h1-12,14H,(H2,27,34,35)(H2,28,29,36).

What are the key properties of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea?

1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea has a molecular weight of 597.48 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 118716499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).