1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea

C22H19Cl2N3O2S2 — CID 25237380

IUPAC1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea
SMILESO=S(=O)(c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1)N1CCCc2ccccc21
InChIInChI=1S/C22H19Cl2N3O2S2/c23-19-12-9-17(14-20(19)24)26-22(30)25-16-7-10-18(11-8-16)31(28,29)27-13-3-5-15-4-1-2-6-21(15)27/h1-2,4,6-12,14H,3,5,13H2,(H2,25,26,30)
InChIKeyXZNVTSVPAUXQET-UHFFFAOYSA-N
MW492.45 g/mol
LogP5.94
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea

1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea (PubChem CID 25237380) has the molecular formula C22H19Cl2N3O2S2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea
PubChem CID25237380
Molecular FormulaC22H19Cl2N3O2S2
Molecular Weight492.45 g/mol
Exact Mass491.03
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea
SMILESO=S(=O)(c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1)N1CCCc2ccccc21
InChIInChI=1S/C22H19Cl2N3O2S2/c23-19-12-9-17(14-20(19)24)26-22(30)25-16-7-10-18(11-8-16)31(28,29)27-13-3-5-15-4-1-2-6-21(15)27/h1-2,4,6-12,14H,3,5,13H2,(H2,25,26,30)
InChIKeyXZNVTSVPAUXQET-UHFFFAOYSA-N
XLogP5.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 55.94
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

2,5-dichloro-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]benzamide
CID 17320187
1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea
CID 25237345
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 25237388
N-(3-acetamidophenyl)-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 26114555
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]pyrrolidine-1-carboxamide
CID 22583370
2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
CID 3521037
N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686750
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea
CID 25237349
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2342108
2-(2,4-dichlorophenoxy)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]acetamide
CID 17321201

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea (CID 25237380) is 1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea is O=S(=O)(c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea?
The InChIKey is XZNVTSVPAUXQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2S2/c23-19-12-9-17(14-20(19)24)26-22(30)25-16-7-10-18(11-8-16)31(28,29)27-13-3-5-15-4-1-2-6-21(15)27/h1-2,4,6-12,14H,3,5,13H2,(H2,25,26,30).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea?
1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea has a molecular weight of 492.45 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea is sourced from PubChem (CID 25237380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).