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

C23H21ClFN3O2S2 — CID 25237655

IUPAC1-(4-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea
SMILESCC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClFN3O2S2/c1-15-2-3-16-14-18(25)6-13-22(16)28(15)32(29,30)21-11-9-20(10-12-21)27-23(31)26-19-7-4-17(24)5-8-19/h4-15H,2-3H2,1H3,(H2,26,27,31)
InChIKeyGWAVXUOTAOLMAJ-UHFFFAOYSA-N
MW490.03 g/mol
LogP5.82
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (PubChem CID 25237655) has the molecular formula C23H21ClFN3O2S2 and a molecular weight of 490.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea
PubChem CID25237655
Molecular FormulaC23H21ClFN3O2S2
Molecular Weight490.03 g/mol
Exact Mass489.07
IUPAC Name1-(4-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea
SMILESCC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClFN3O2S2/c1-15-2-3-16-14-18(25)6-13-22(16)28(15)32(29,30)21-11-9-20(10-12-21)27-23(31)26-19-7-4-17(24)5-8-19/h4-15H,2-3H2,1H3,(H2,26,27,31)
InChIKeyGWAVXUOTAOLMAJ-UHFFFAOYSA-N
XLogP5.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.03
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (CID 25237655) is 1-(4-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea is CC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The InChIKey is GWAVXUOTAOLMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2S2/c1-15-2-3-16-14-18(25)6-13-22(16)28(15)32(29,30)21-11-9-20(10-12-21)27-23(31)26-19-7-4-17(24)5-8-19/h4-15H,2-3H2,1H3,(H2,26,27,31).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
1-(4-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea has a molecular weight of 490.03 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea is sourced from PubChem (CID 25237655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).