1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea

C24H21ClN4O2S3 — CID 10816023

IUPAC1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2nc(-c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cs2)cc1C
InChIInChI=1S/C24H21ClN4O2S3/c1-15-7-10-18(13-16(15)2)26-23(32)28-24-27-22(14-33-24)20-5-3-4-6-21(20)29-34(30,31)19-11-8-17(25)9-12-19/h3-14,29H,1-2H3,(H2,26,27,28,32)
InChIKeyQXRFANLWHRJVFX-UHFFFAOYSA-N
MW529.11 g/mol
LogP6.69
Rot. Bonds6

About 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea

1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 10816023) has the molecular formula C24H21ClN4O2S3 and a molecular weight of 529.11 g/mol. Its IUPAC name is 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea
PubChem CID10816023
Molecular FormulaC24H21ClN4O2S3
Molecular Weight529.11 g/mol
Exact Mass528.05
IUPAC Name1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2nc(-c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cs2)cc1C
InChIInChI=1S/C24H21ClN4O2S3/c1-15-7-10-18(13-16(15)2)26-23(32)28-24-27-22(14-33-24)20-5-3-4-6-21(20)29-34(30,31)19-11-8-17(25)9-12-19/h3-14,29H,1-2H3,(H2,26,27,28,32)
InChIKeyQXRFANLWHRJVFX-UHFFFAOYSA-N
XLogP6.69
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.11
LogP ≤ 56.69
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

1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)thiourea
CID 10720992
N-[2-(2-amino-1,3-thiazol-4-yl)phenyl]-4-chlorobenzenesulfonamide
CID 15865923
1-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)urea
CID 121080421
N-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]phenyl]acetamide
CID 13219372
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea
CID 19678548
3,4-difluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 90626141
N-(3,4-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-1,3-thiazole-4-carboxamide
CID 25405759
4-chloro-N-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 3366097
N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 90626836
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121041309
1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea
CID 21008676
1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea
CID 25042507

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea (CID 10816023) is 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)Nc2nc(-c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cs2)cc1C.
What is the InChIKey of 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is QXRFANLWHRJVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S3/c1-15-7-10-18(13-16(15)2)26-23(32)28-24-27-22(14-33-24)20-5-3-4-6-21(20)29-34(30,31)19-11-8-17(25)9-12-19/h3-14,29H,1-2H3,(H2,26,27,28,32).
What are the key properties of 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea?
1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 529.11 g/mol, XLogP of 6.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 10816023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).