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

C23H21F2N3O2S2 — CID 25237653

IUPAC1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(3-fluorophenyl)thiourea
SMILESCC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc(F)c2)cc1
InChIInChI=1S/C23H21F2N3O2S2/c1-15-5-6-16-13-18(25)7-12-22(16)28(15)32(29,30)21-10-8-19(9-11-21)26-23(31)27-20-4-2-3-17(24)14-20/h2-4,7-15H,5-6H2,1H3,(H2,26,27,31)
InChIKeyPVBLRIYDHKPENA-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.30
Rot. Bonds4

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

1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(3-fluorophenyl)thiourea (PubChem CID 25237653) has the molecular formula C23H21F2N3O2S2 and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(3-fluorophenyl)thiourea
PubChem CID25237653
Molecular FormulaC23H21F2N3O2S2
Molecular Weight473.57 g/mol
Exact Mass473.10
IUPAC Name1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(3-fluorophenyl)thiourea
SMILESCC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc(F)c2)cc1
InChIInChI=1S/C23H21F2N3O2S2/c1-15-5-6-16-13-18(25)7-12-22(16)28(15)32(29,30)21-10-8-19(9-11-21)26-23(31)27-20-4-2-3-17(24)14-20/h2-4,7-15H,5-6H2,1H3,(H2,26,27,31)
InChIKeyPVBLRIYDHKPENA-UHFFFAOYSA-N
XLogP5.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.30
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-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(3-fluorophenyl)thiourea (CID 25237653) is 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(3-fluorophenyl)thiourea is CC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc(F)c2)cc1.
What is the InChIKey of 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(3-fluorophenyl)thiourea?
The InChIKey is PVBLRIYDHKPENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2S2/c1-15-5-6-16-13-18(25)7-12-22(16)28(15)32(29,30)21-10-8-19(9-11-21)26-23(31)27-20-4-2-3-17(24)14-20/h2-4,7-15H,5-6H2,1H3,(H2,26,27,31).
What are the key properties of 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(3-fluorophenyl)thiourea?
1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(3-fluorophenyl)thiourea has a molecular weight of 473.57 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 25237653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).