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

C19H15BrN4O2S2 — CID 118716509

IUPACN-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide
SMILESCC(=S)Nc1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H15BrN4O2S2/c1-12(27)23-19-17(10-21)18(13-2-4-14(20)5-3-13)11-24(19)15-6-8-16(9-7-15)28(22,25)26/h2-9,11H,1H3,(H,23,27)(H2,22,25,26)
InChIKeyZDYJLNOGZWQHNN-UHFFFAOYSA-N
MW475.39 g/mol
LogP4.19
Rot. Bonds4

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

N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide (PubChem CID 118716509) has the molecular formula C19H15BrN4O2S2 and a molecular weight of 475.39 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide
PubChem CID118716509
Molecular FormulaC19H15BrN4O2S2
Molecular Weight475.39 g/mol
Exact Mass473.98
IUPAC NameN-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide
SMILESCC(=S)Nc1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H15BrN4O2S2/c1-12(27)23-19-17(10-21)18(13-2-4-14(20)5-3-13)11-24(19)15-6-8-16(9-7-15)28(22,25)26/h2-9,11H,1H3,(H,23,27)(H2,22,25,26)
InChIKeyZDYJLNOGZWQHNN-UHFFFAOYSA-N
XLogP4.19
TPSA100.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
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-phenylthiourea
CID 118716496

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide?
The IUPAC name of N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide (CID 118716509) is N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide?
The canonical SMILES for N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide is CC(=S)Nc1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide?
The InChIKey is ZDYJLNOGZWQHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S2/c1-12(27)23-19-17(10-21)18(13-2-4-14(20)5-3-13)11-24(19)15-6-8-16(9-7-15)28(22,25)26/h2-9,11H,1H3,(H,23,27)(H2,22,25,26).
What are the key properties of N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide?
N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide has a molecular weight of 475.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide is sourced from PubChem (CID 118716509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).