1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea

C24H21Cl2F3N4O2S2 — CID 4070117

IUPAC1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=S(=O)(Nc1cc(Cl)ccc1Cl)c1ccc(N2CCCC2)c(NC(=S)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C24H21Cl2F3N4O2S2/c25-15-7-9-18(26)20(13-15)32-37(34,35)16-8-10-22(33-11-3-4-12-33)21(14-16)31-23(36)30-19-6-2-1-5-17(19)24(27,28)29/h1-2,5-10,13-14,32H,3-4,11-12H2,(H2,30,31,36)
InChIKeyCLYYNONTEUYBSX-UHFFFAOYSA-N
MW589.49 g/mol
LogP7.22
Rot. Bonds6

About 1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 4070117) has the molecular formula C24H21Cl2F3N4O2S2 and a molecular weight of 589.49 g/mol. Its IUPAC name is 1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID4070117
Molecular FormulaC24H21Cl2F3N4O2S2
Molecular Weight589.49 g/mol
Exact Mass588.04
IUPAC Name1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=S(=O)(Nc1cc(Cl)ccc1Cl)c1ccc(N2CCCC2)c(NC(=S)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C24H21Cl2F3N4O2S2/c25-15-7-9-18(26)20(13-15)32-37(34,35)16-8-10-22(33-11-3-4-12-33)21(14-16)31-23(36)30-19-6-2-1-5-17(19)24(27,28)29/h1-2,5-10,13-14,32H,3-4,11-12H2,(H2,30,31,36)
InChIKeyCLYYNONTEUYBSX-UHFFFAOYSA-N
XLogP7.22
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.49
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-fluoro-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3809875
N-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]naphthalene-2-carboxamide
CID 3996463
1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea
CID 8684114
N-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]quinoline-2-carboxamide
CID 4848579
methyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate
CID 4131659
1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 4680841
2,4-dichloro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1397318
2,4-dichloro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2065695
1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea
CID 3516620
(E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
CID 17115724
3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17307915
4-chloro-N-(5-chloro-2-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67972012

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 4070117) is 1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea is O=S(=O)(Nc1cc(Cl)ccc1Cl)c1ccc(N2CCCC2)c(NC(=S)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is CLYYNONTEUYBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F3N4O2S2/c25-15-7-9-18(26)20(13-15)32-37(34,35)16-8-10-22(33-11-3-4-12-33)21(14-16)31-23(36)30-19-6-2-1-5-17(19)24(27,28)29/h1-2,5-10,13-14,32H,3-4,11-12H2,(H2,30,31,36).
What are the key properties of 1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 589.49 g/mol, XLogP of 7.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 4070117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).