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

C24H17Br2N5O2S2 — CID 118716500

IUPAC1-(4-bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea
SMILESN#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C24H17Br2N5O2S2/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)
InChIKeySWOWSOIJYNFICX-UHFFFAOYSA-N
MW631.38 g/mol
LogP6.00
Rot. Bonds5

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

1-(4-bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea (PubChem CID 118716500) has the molecular formula C24H17Br2N5O2S2 and a molecular weight of 631.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea
PubChem CID118716500
Molecular FormulaC24H17Br2N5O2S2
Molecular Weight631.38 g/mol
Exact Mass628.92
IUPAC Name1-(4-bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea
SMILESN#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C24H17Br2N5O2S2/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)
InChIKeySWOWSOIJYNFICX-UHFFFAOYSA-N
XLogP6.00
TPSA112.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.38
LogP ≤ 56.00
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-(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-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
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea
CID 118716498
N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide
CID 118716505

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea (CID 118716500) is 1-(4-bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea is N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea?
The InChIKey is SWOWSOIJYNFICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br2N5O2S2/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-bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea?
1-(4-bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea has a molecular weight of 631.38 g/mol, XLogP of 6.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea is sourced from PubChem (CID 118716500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).