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

C24H17BrClN5O2S2 — CID 118716498

IUPAC1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea
SMILESN#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H17BrClN5O2S2/c25-16-3-1-15(2-4-16)22-14-31(19-9-11-20(12-10-19)35(28,32)33)23(21(22)13-27)30-24(34)29-18-7-5-17(26)6-8-18/h1-12,14H,(H2,28,32,33)(H2,29,30,34)
InChIKeyOHUDRQHAHCSICD-UHFFFAOYSA-N
MW586.92 g/mol
LogP5.89
Rot. Bonds5

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

1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea (PubChem CID 118716498) has the molecular formula C24H17BrClN5O2S2 and a molecular weight of 586.92 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea
PubChem CID118716498
Molecular FormulaC24H17BrClN5O2S2
Molecular Weight586.92 g/mol
Exact Mass584.97
IUPAC Name1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea
SMILESN#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H17BrClN5O2S2/c25-16-3-1-15(2-4-16)22-14-31(19-9-11-20(12-10-19)35(28,32)33)23(21(22)13-27)30-24(34)29-18-7-5-17(26)6-8-18/h1-12,14H,(H2,28,32,33)(H2,29,30,34)
InChIKeyOHUDRQHAHCSICD-UHFFFAOYSA-N
XLogP5.89
TPSA112.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.92
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-Amino-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 90645415
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea
CID 118716499
1-(4-Bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea
CID 118716500
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-iodophenyl)thiourea
CID 118716501
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea
CID 118716502
4-[2-(Benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 118716504
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea
CID 118716496
N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide
CID 118716505
4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 118716508
N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide
CID 118716509
4-[5-(4-bromophenyl)-2-methyl-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 118716510
4-[2-Amino-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 162652887

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea (CID 118716498) is 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea is N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea?
The InChIKey is OHUDRQHAHCSICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClN5O2S2/c25-16-3-1-15(2-4-16)22-14-31(19-9-11-20(12-10-19)35(28,32)33)23(21(22)13-27)30-24(34)29-18-7-5-17(26)6-8-18/h1-12,14H,(H2,28,32,33)(H2,29,30,34).
What are the key properties of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea?
1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea has a molecular weight of 586.92 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-chlorophenyl)thiourea is sourced from PubChem (CID 118716498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).