1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea

C22H22BrN3O2S2 — CID 19678818

IUPAC1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Br)cc3)cc2)c(C)c1
InChIInChI=1S/C22H22BrN3O2S2/c1-14-12-15(2)21(16(3)13-14)26-30(27,28)20-10-8-19(9-11-20)25-22(29)24-18-6-4-17(23)5-7-18/h4-13,26H,1-3H3,(H2,24,25,29)
InChIKeyJHIKVNAWGRXEQO-UHFFFAOYSA-N
MW504.48 g/mol
LogP5.98
Rot. Bonds5

About 1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea

1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea (PubChem CID 19678818) has the molecular formula C22H22BrN3O2S2 and a molecular weight of 504.48 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
PubChem CID19678818
Molecular FormulaC22H22BrN3O2S2
Molecular Weight504.48 g/mol
Exact Mass503.03
IUPAC Name1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Br)cc3)cc2)c(C)c1
InChIInChI=1S/C22H22BrN3O2S2/c1-14-12-15(2)21(16(3)13-14)26-30(27,28)20-10-8-19(9-11-20)25-22(29)24-18-6-4-17(23)5-7-18/h4-13,26H,1-3H3,(H2,24,25,29)
InChIKeyJHIKVNAWGRXEQO-UHFFFAOYSA-N
XLogP5.98
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.48
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyphenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
CID 19678857
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 89089617
1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
CID 19678846
4-bromo-N-(2-hydroxy-3,5-dimethylphenyl)benzenesulfonamide
CID 3689822
2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3347596
4-[(4-chlorophenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 3637891
4-[(4-bromophenyl)sulfonylamino]-N-(2,4-dimethylphenyl)benzenesulfonamide
CID 1312782
3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202
2-chloro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzamide
CID 1333791
2-[[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 7068760
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea
CID 19679998
3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54791735

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea (CID 19678818) is 1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea is Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Br)cc3)cc2)c(C)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea?
The InChIKey is JHIKVNAWGRXEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2S2/c1-14-12-15(2)21(16(3)13-14)26-30(27,28)20-10-8-19(9-11-20)25-22(29)24-18-6-4-17(23)5-7-18/h4-13,26H,1-3H3,(H2,24,25,29).
What are the key properties of 1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea?
1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea has a molecular weight of 504.48 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 19678818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).