1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

C17H17BrClN3O2S2 — CID 2208011

IUPAC1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1)N1CCCC1
InChIInChI=1S/C17H17BrClN3O2S2/c18-12-3-8-16(15(19)11-12)21-17(25)20-13-4-6-14(7-5-13)26(23,24)22-9-1-2-10-22/h3-8,11H,1-2,9-10H2,(H2,20,21,25)
InChIKeySCMOAVOKWBDKND-UHFFFAOYSA-N
MW474.83 g/mol
LogP4.70
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (PubChem CID 2208011) has the molecular formula C17H17BrClN3O2S2 and a molecular weight of 474.83 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
PubChem CID2208011
Molecular FormulaC17H17BrClN3O2S2
Molecular Weight474.83 g/mol
Exact Mass472.96
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1)N1CCCC1
InChIInChI=1S/C17H17BrClN3O2S2/c18-12-3-8-16(15(19)11-12)21-17(25)20-13-4-6-14(7-5-13)26(23,24)22-9-1-2-10-22/h3-8,11H,1-2,9-10H2,(H2,20,21,25)
InChIKeySCMOAVOKWBDKND-UHFFFAOYSA-N
XLogP4.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.83
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-({[(4-Bromo-3-chlorophenyl)amino]carbonothioyl}amino)benzenesulfonamide
CID 2204723
N-(4-bromo-2-chlorophenyl)-N'-[3-(4-morpholinylsulfonyl)phenyl]thiourea
CID 2954814
1-(3-Chloro-4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 2206999
N-(4-bromo-2-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 19687997
1-(4-Chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23767543
1-(2-Chloro-4-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]thiourea
CID 53489385
1-(4-Bromo-2-chlorophenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 2209984
4-{[(4-bromophenyl)carbamothioyl]amino}-N-(4-chlorophenyl)benzenesulfonamide
CID 19678533
1-(4-Bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea
CID 87950044
1-(4-Bromo-2-chlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea
CID 2211844
N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3546714
1-(4-Bromo-2-chlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3578674

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (CID 2208011) is 1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1)N1CCCC1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is SCMOAVOKWBDKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN3O2S2/c18-12-3-8-16(15(19)11-12)21-17(25)20-13-4-6-14(7-5-13)26(23,24)22-9-1-2-10-22/h3-8,11H,1-2,9-10H2,(H2,20,21,25).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 474.83 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 2208011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).