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

C24H18BrN5O2S2 — CID 118716496

IUPAC1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea
SMILESN#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccccc1
InChIInChI=1S/C24H18BrN5O2S2/c25-17-8-6-16(7-9-17)22-15-30(19-10-12-20(13-11-19)34(27,31)32)23(21(22)14-26)29-24(33)28-18-4-2-1-3-5-18/h1-13,15H,(H2,27,31,32)(H2,28,29,33)
InChIKeyJOBIQSOOVLBJSY-UHFFFAOYSA-N
MW552.48 g/mol
LogP5.23
Rot. Bonds5

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

1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea (PubChem CID 118716496) has the molecular formula C24H18BrN5O2S2 and a molecular weight of 552.48 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea
PubChem CID118716496
Molecular FormulaC24H18BrN5O2S2
Molecular Weight552.48 g/mol
Exact Mass551.01
IUPAC Name1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea
SMILESN#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccccc1
InChIInChI=1S/C24H18BrN5O2S2/c25-17-8-6-16(7-9-17)22-15-30(19-10-12-20(13-11-19)34(27,31)32)23(21(22)14-26)29-24(33)28-18-4-2-1-3-5-18/h1-13,15H,(H2,27,31,32)(H2,28,29,33)
InChIKeyJOBIQSOOVLBJSY-UHFFFAOYSA-N
XLogP5.23
TPSA112.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 55.23
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
4-[3-(4-Bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide
CID 136607460
ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate
CID 90645416
4-[3-Amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 90645417
4-[3-(4-Bromophenyl)-11,13-dimethyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide
CID 90645426
4-[3-(4-Bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide
CID 90645432
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea
CID 118716498

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea (CID 118716496) is 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea is N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea?
The InChIKey is JOBIQSOOVLBJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN5O2S2/c25-17-8-6-16(7-9-17)22-15-30(19-10-12-20(13-11-19)34(27,31)32)23(21(22)14-26)29-24(33)28-18-4-2-1-3-5-18/h1-13,15H,(H2,27,31,32)(H2,28,29,33).
What are the key properties of 1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea?
1-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea has a molecular weight of 552.48 g/mol, XLogP of 5.23, 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-phenylthiourea is sourced from PubChem (CID 118716496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).