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

C24H19BrN6O4S3 — CID 118716502

IUPAC1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea
SMILESN#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H19BrN6O4S3/c25-16-3-1-15(2-4-16)22-14-31(18-7-11-20(12-8-18)38(28,34)35)23(21(22)13-26)30-24(36)29-17-5-9-19(10-6-17)37(27,32)33/h1-12,14H,(H2,27,32,33)(H2,28,34,35)(H2,29,30,36)
InChIKeyOEKODEVBUOYONB-UHFFFAOYSA-N
MW631.56 g/mol
LogP3.88
Rot. Bonds6

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

1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 118716502) has the molecular formula C24H19BrN6O4S3 and a molecular weight of 631.56 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea
PubChem CID118716502
Molecular FormulaC24H19BrN6O4S3
Molecular Weight631.56 g/mol
Exact Mass629.98
IUPAC Name1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea
SMILESN#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H19BrN6O4S3/c25-16-3-1-15(2-4-16)22-14-31(18-7-11-20(12-8-18)38(28,34)35)23(21(22)13-26)30-24(36)29-17-5-9-19(10-6-17)37(27,32)33/h1-12,14H,(H2,27,32,33)(H2,28,34,35)(H2,29,30,36)
InChIKeyOEKODEVBUOYONB-UHFFFAOYSA-N
XLogP3.88
TPSA173.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.56
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea (CID 118716502) is 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea is N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is OEKODEVBUOYONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN6O4S3/c25-16-3-1-15(2-4-16)22-14-31(18-7-11-20(12-8-18)38(28,34)35)23(21(22)13-26)30-24(36)29-17-5-9-19(10-6-17)37(27,32)33/h1-12,14H,(H2,27,32,33)(H2,28,34,35)(H2,29,30,36).
What are the key properties of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea?
1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 631.56 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 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-sulfamoylphenyl)thiourea is sourced from PubChem (CID 118716502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).