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

C24H21F4N3O2S2 — CID 25237695

IUPAC1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H21F4N3O2S2/c1-15-5-6-16-13-18(25)7-12-22(16)31(15)35(32,33)21-10-8-19(9-11-21)29-23(34)30-20-4-2-3-17(14-20)24(26,27)28/h2-4,7-15H,5-6H2,1H3,(H2,29,30,34)
InChIKeyVCIAPBWOSSBTSR-UHFFFAOYSA-N
MW523.58 g/mol
LogP6.18
Rot. Bonds4

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

1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 25237695) has the molecular formula C24H21F4N3O2S2 and a molecular weight of 523.58 g/mol. Its IUPAC name is 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID25237695
Molecular FormulaC24H21F4N3O2S2
Molecular Weight523.58 g/mol
Exact Mass523.10
IUPAC Name1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H21F4N3O2S2/c1-15-5-6-16-13-18(25)7-12-22(16)31(15)35(32,33)21-10-8-19(9-11-21)29-23(34)30-20-4-2-3-17(14-20)24(26,27)28/h2-4,7-15H,5-6H2,1H3,(H2,29,30,34)
InChIKeyVCIAPBWOSSBTSR-UHFFFAOYSA-N
XLogP6.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 56.18
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-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 25237695) is 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea is CC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc(C(F)(F)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-(trifluoromethyl)phenyl]thiourea?
The InChIKey is VCIAPBWOSSBTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O2S2/c1-15-5-6-16-13-18(25)7-12-22(16)31(15)35(32,33)21-10-8-19(9-11-21)29-23(34)30-20-4-2-3-17(14-20)24(26,27)28/h2-4,7-15H,5-6H2,1H3,(H2,29,30,34).
What are the key properties of 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 523.58 g/mol, XLogP of 6.18, 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-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 25237695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).