1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea

C25H26FN3O2S2 — CID 25237648

IUPAC1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CCC3C)cc2)cc1C
InChIInChI=1S/C25H26FN3O2S2/c1-16-4-8-22(14-17(16)2)28-25(32)27-21-9-11-23(12-10-21)33(30,31)29-18(3)5-6-19-15-20(26)7-13-24(19)29/h4,7-15,18H,5-6H2,1-3H3,(H2,27,28,32)
InChIKeyGJDREDZKNYPGOD-UHFFFAOYSA-N
MW483.63 g/mol
LogP5.78
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea

1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (PubChem CID 25237648) has the molecular formula C25H26FN3O2S2 and a molecular weight of 483.63 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea
PubChem CID25237648
Molecular FormulaC25H26FN3O2S2
Molecular Weight483.63 g/mol
Exact Mass483.15
IUPAC Name1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CCC3C)cc2)cc1C
InChIInChI=1S/C25H26FN3O2S2/c1-16-4-8-22(14-17(16)2)28-25(32)27-21-9-11-23(12-10-21)33(30,31)29-18(3)5-6-19-15-20(26)7-13-24(19)29/h4,7-15,18H,5-6H2,1-3H3,(H2,27,28,32)
InChIKeyGJDREDZKNYPGOD-UHFFFAOYSA-N
XLogP5.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.78
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-(3,4-Dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 1846262
4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 2455792
4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 70681551
4-[(4-fluorophenyl)sulfonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8659967
N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide
CID 2446118
N-(2-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide
CID 2477200
4-[(4-fluorophenyl)sulfonyl]-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 7944116
4-(4-fluorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 15991261
(3aR,4S,9bS)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 15991262
N-{2-Fluoro-4-[(3-naphthalen-1-yl-thioureido)-methyl]-phenyl}-methanesulfonamide
CID 44403790
1-(2,3-Dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 1323610
4-(2,6-difluorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperazine-1-carbothioamide
CID 2499305

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (CID 25237648) is 1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea is Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CCC3C)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The InChIKey is GJDREDZKNYPGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2S2/c1-16-4-8-22(14-17(16)2)28-25(32)27-21-9-11-23(12-10-21)33(30,31)29-18(3)5-6-19-15-20(26)7-13-24(19)29/h4,7-15,18H,5-6H2,1-3H3,(H2,27,28,32).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea has a molecular weight of 483.63 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea is sourced from PubChem (CID 25237648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).