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

C24H25N3O2S2 — CID 25237345

IUPAC1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1C
InChIInChI=1S/C24H25N3O2S2/c1-17-7-5-10-22(18(17)2)26-24(30)25-20-12-14-21(15-13-20)31(28,29)27-16-6-9-19-8-3-4-11-23(19)27/h3-5,7-8,10-15H,6,9,16H2,1-2H3,(H2,25,26,30)
InChIKeyPRYKWXMZVKRADF-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.25
Rot. Bonds4

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

1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 25237345) has the molecular formula C24H25N3O2S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea
PubChem CID25237345
Molecular FormulaC24H25N3O2S2
Molecular Weight451.62 g/mol
Exact Mass451.14
IUPAC Name1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1C
InChIInChI=1S/C24H25N3O2S2/c1-17-7-5-10-22(18(17)2)26-24(30)25-20-12-14-21(15-13-20)31(28,29)27-16-6-9-19-8-3-4-11-23(19)27/h3-5,7-8,10-15H,6,9,16H2,1-2H3,(H2,25,26,30)
InChIKeyPRYKWXMZVKRADF-UHFFFAOYSA-N
XLogP5.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.25
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

1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea
CID 25237349
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea
CID 25237380
1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 25237388
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
N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 17264573
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylphenyl)benzamide
CID 7947076
1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea
CID 29057476
N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 73382048
N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-iodobenzamide
CID 17320464
N-(4-acetamidophenyl)-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenoxy]acetamide
CID 126396063

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea (CID 25237345) is 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1C.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is PRYKWXMZVKRADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S2/c1-17-7-5-10-22(18(17)2)26-24(30)25-20-12-14-21(15-13-20)31(28,29)27-16-6-9-19-8-3-4-11-23(19)27/h3-5,7-8,10-15H,6,9,16H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea?
1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 451.62 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 25237345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).