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

C23H20Cl2FN3O2S2 — CID 98460162

IUPAC1-(2,3-dichlorophenyl)-3-[4-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiourea
SMILESC[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C23H20Cl2FN3O2S2/c1-14-5-6-15-13-16(26)7-12-21(15)29(14)33(30,31)18-10-8-17(9-11-18)27-23(32)28-20-4-2-3-19(24)22(20)25/h2-4,7-14H,5-6H2,1H3,(H2,27,28,32)/t14-/m1/s1
InChIKeyZZSXIEOXTWLGDZ-CQSZACIVSA-N
MW524.47 g/mol
LogP6.47
Rot. Bonds4

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

1-(2,3-dichlorophenyl)-3-[4-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiourea (PubChem CID 98460162) has the molecular formula C23H20Cl2FN3O2S2 and a molecular weight of 524.47 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[4-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[4-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiourea
PubChem CID98460162
Molecular FormulaC23H20Cl2FN3O2S2
Molecular Weight524.47 g/mol
Exact Mass523.04
IUPAC Name1-(2,3-dichlorophenyl)-3-[4-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiourea
SMILESC[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C23H20Cl2FN3O2S2/c1-14-5-6-15-13-16(26)7-12-21(15)29(14)33(30,31)18-10-8-17(9-11-18)27-23(32)28-20-4-2-3-19(24)22(20)25/h2-4,7-14H,5-6H2,1H3,(H2,27,28,32)/t14-/m1/s1
InChIKeyZZSXIEOXTWLGDZ-CQSZACIVSA-N
XLogP6.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 56.47
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-(2,3-dichlorophenyl)-3-[4-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[4-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiourea (CID 98460162) is 1-(2,3-dichlorophenyl)-3-[4-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[4-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[4-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiourea is C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[4-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiourea?
The InChIKey is ZZSXIEOXTWLGDZ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20Cl2FN3O2S2/c1-14-5-6-15-13-16(26)7-12-21(15)29(14)33(30,31)18-10-8-17(9-11-18)27-23(32)28-20-4-2-3-19(24)22(20)25/h2-4,7-14H,5-6H2,1H3,(H2,27,28,32)/t14-/m1/s1.
What are the key properties of 1-(2,3-dichlorophenyl)-3-[4-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiourea?
1-(2,3-dichlorophenyl)-3-[4-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiourea has a molecular weight of 524.47 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[4-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiourea is sourced from PubChem (CID 98460162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).