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

C24H23ClFN3O2S2 — CID 25237657

IUPAC1-(3-chloro-4-methylphenyl)-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)cc1Cl
InChIInChI=1S/C24H23ClFN3O2S2/c1-15-3-7-20(14-22(15)25)28-24(32)27-19-8-10-21(11-9-19)33(30,31)29-16(2)4-5-17-13-18(26)6-12-23(17)29/h3,6-14,16H,4-5H2,1-2H3,(H2,27,28,32)
InChIKeyQJUCQVANYUFSJU-UHFFFAOYSA-N
MW504.05 g/mol
LogP6.13
Rot. Bonds4

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

1-(3-chloro-4-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (PubChem CID 25237657) has the molecular formula C24H23ClFN3O2S2 and a molecular weight of 504.05 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea
PubChem CID25237657
Molecular FormulaC24H23ClFN3O2S2
Molecular Weight504.05 g/mol
Exact Mass503.09
IUPAC Name1-(3-chloro-4-methylphenyl)-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)cc1Cl
InChIInChI=1S/C24H23ClFN3O2S2/c1-15-3-7-20(14-22(15)25)28-24(32)27-19-8-10-21(11-9-19)33(30,31)29-16(2)4-5-17-13-18(26)6-12-23(17)29/h3,6-14,16H,4-5H2,1-2H3,(H2,27,28,32)
InChIKeyQJUCQVANYUFSJU-UHFFFAOYSA-N
XLogP6.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.05
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (CID 25237657) is 1-(3-chloro-4-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-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)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The InChIKey is QJUCQVANYUFSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O2S2/c1-15-3-7-20(14-22(15)25)28-24(32)27-19-8-10-21(11-9-19)33(30,31)29-16(2)4-5-17-13-18(26)6-12-23(17)29/h3,6-14,16H,4-5H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea has a molecular weight of 504.05 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea is sourced from PubChem (CID 25237657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).