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

C23H20Cl2FN3O2S2 — CID 25237688

IUPAC1-(3,4-dichlorophenyl)-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)c(Cl)c2)cc1
InChIInChI=1S/C23H20Cl2FN3O2S2/c1-14-2-3-15-12-16(26)4-11-22(15)29(14)33(30,31)19-8-5-17(6-9-19)27-23(32)28-18-7-10-20(24)21(25)13-18/h4-14H,2-3H2,1H3,(H2,27,28,32)
InChIKeyYCROVJDOHBXTQR-UHFFFAOYSA-N
MW524.47 g/mol
LogP6.47
Rot. Bonds4

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

1-(3,4-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (PubChem CID 25237688) has the molecular formula C23H20Cl2FN3O2S2 and a molecular weight of 524.47 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea
PubChem CID25237688
Molecular FormulaC23H20Cl2FN3O2S2
Molecular Weight524.47 g/mol
Exact Mass523.04
IUPAC Name1-(3,4-dichlorophenyl)-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)c(Cl)c2)cc1
InChIInChI=1S/C23H20Cl2FN3O2S2/c1-14-2-3-15-12-16(26)4-11-22(15)29(14)33(30,31)19-8-5-17(6-9-19)27-23(32)28-18-7-10-20(24)21(25)13-18/h4-14H,2-3H2,1H3,(H2,27,28,32)
InChIKeyYCROVJDOHBXTQR-UHFFFAOYSA-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-(3,4-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (CID 25237688) is 1-(3,4-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-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)c(Cl)c2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The InChIKey is YCROVJDOHBXTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN3O2S2/c1-14-2-3-15-12-16(26)4-11-22(15)29(14)33(30,31)19-8-5-17(6-9-19)27-23(32)28-18-7-10-20(24)21(25)13-18/h4-14H,2-3H2,1H3,(H2,27,28,32).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
1-(3,4-dichlorophenyl)-3-[4-[(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-(3,4-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea is sourced from PubChem (CID 25237688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).