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

C23H20BrClFN3O2S2 — CID 25237692

IUPAC1-(4-bromo-2-chlorophenyl)-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(Br)cc2Cl)cc1
InChIInChI=1S/C23H20BrClFN3O2S2/c1-14-2-3-15-12-17(26)5-11-22(15)29(14)33(30,31)19-8-6-18(7-9-19)27-23(32)28-21-10-4-16(24)13-20(21)25/h4-14H,2-3H2,1H3,(H2,27,28,32)
InChIKeyWEGKYWVYMWCYON-UHFFFAOYSA-N
MW568.92 g/mol
LogP6.58
Rot. Bonds4

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

1-(4-bromo-2-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (PubChem CID 25237692) has the molecular formula C23H20BrClFN3O2S2 and a molecular weight of 568.92 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea
PubChem CID25237692
Molecular FormulaC23H20BrClFN3O2S2
Molecular Weight568.92 g/mol
Exact Mass566.99
IUPAC Name1-(4-bromo-2-chlorophenyl)-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(Br)cc2Cl)cc1
InChIInChI=1S/C23H20BrClFN3O2S2/c1-14-2-3-15-12-17(26)5-11-22(15)29(14)33(30,31)19-8-6-18(7-9-19)27-23(32)28-21-10-4-16(24)13-20(21)25/h4-14H,2-3H2,1H3,(H2,27,28,32)
InChIKeyWEGKYWVYMWCYON-UHFFFAOYSA-N
XLogP6.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.92
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 17269978
CID 17269978
CID 25237657
CID 25237657
CID 25237658
CID 25237658
CID 25237660
CID 25237660
CID 25237688
CID 25237688
CID 25237689
CID 25237689
CID 44120205
CID 44120205
CID 144219802
CID 144219802
CID 144219836
CID 144219836
CID 19654809
CID 19654809
CID 19687997
CID 19687997
CID 25237655
CID 25237655

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (CID 25237692) is 1-(4-bromo-2-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-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(Br)cc2Cl)cc1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The InChIKey is WEGKYWVYMWCYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClFN3O2S2/c1-14-2-3-15-12-17(26)5-11-22(15)29(14)33(30,31)19-8-6-18(7-9-19)27-23(32)28-21-10-4-16(24)13-20(21)25/h4-14H,2-3H2,1H3,(H2,27,28,32).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
1-(4-bromo-2-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea has a molecular weight of 568.92 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea is sourced from PubChem (CID 25237692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).