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

C24H25N3O4S2 — CID 25237388

IUPAC1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c(OC)c1
InChIInChI=1S/C24H25N3O4S2/c1-30-19-11-14-21(23(16-19)31-2)26-24(32)25-18-9-12-20(13-10-18)33(28,29)27-15-5-7-17-6-3-4-8-22(17)27/h3-4,6,8-14,16H,5,7,15H2,1-2H3,(H2,25,26,32)
InChIKeyZNPXWPOTTZICDY-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.65
Rot. Bonds6

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

1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 25237388) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID25237388
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC Name1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c(OC)c1
InChIInChI=1S/C24H25N3O4S2/c1-30-19-11-14-21(23(16-19)31-2)26-24(32)25-18-9-12-20(13-10-18)33(28,29)27-15-5-7-17-6-3-4-8-22(17)27/h3-4,6,8-14,16H,5,7,15H2,1-2H3,(H2,25,26,32)
InChIKeyZNPXWPOTTZICDY-UHFFFAOYSA-N
XLogP4.65
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea
CID 25237345
1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea
CID 25237380
1-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]urea
CID 30374549
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea
CID 25237349
N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]cyclopentanecarboxamide
CID 16825810
N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide
CID 17320710
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 43876256
N-(4-acetamidophenyl)-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenoxy]acetamide
CID 126396063
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(2,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108967754
1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680447
N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]cyclohexanecarboxamide
CID 27443573

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea (CID 25237388) is 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c(OC)c1.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is ZNPXWPOTTZICDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c1-30-19-11-14-21(23(16-19)31-2)26-24(32)25-18-9-12-20(13-10-18)33(28,29)27-15-5-7-17-6-3-4-8-22(17)27/h3-4,6,8-14,16H,5,7,15H2,1-2H3,(H2,25,26,32).
What are the key properties of 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea?
1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 483.62 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 25237388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).