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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Related Compounds

1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 25040998
1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 89171275
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
4-[5-amino-4-cyano-1-(4-methylphenyl)pyrrol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 25216395
4-[3-cyano-4-phenyl-2-[(E)-thiophen-2-ylmethylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 11845922
4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
CID 90645423
2-(4-bromoanilino)-N-(4-sulfamoylphenyl)acetamide
CID 4806491
4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 118716513
1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17299540
4-bromobenzenesulfonamide;ethane
CID 143929211
4-[5-(4-bromophenyl)-3-methyl-1,2,4-triazol-1-yl]benzenesulfonamide
CID 10150664
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502

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).