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

C23H21BrFN3O2S2 — CID 17269978

IUPAC1-(4-bromophenyl)-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)cc2)cc1
InChIInChI=1S/C23H21BrFN3O2S2/c1-15-2-3-16-14-18(25)6-13-22(16)28(15)32(29,30)21-11-9-20(10-12-21)27-23(31)26-19-7-4-17(24)5-8-19/h4-15H,2-3H2,1H3,(H2,26,27,31)
InChIKeyKEIABMJBZFAFQI-UHFFFAOYSA-N
MW534.48 g/mol
LogP5.93
Rot. Bonds4

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

1-(4-bromophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (PubChem CID 17269978) has the molecular formula C23H21BrFN3O2S2 and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea
PubChem CID17269978
Molecular FormulaC23H21BrFN3O2S2
Molecular Weight534.48 g/mol
Exact Mass533.02
IUPAC Name1-(4-bromophenyl)-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)cc2)cc1
InChIInChI=1S/C23H21BrFN3O2S2/c1-15-2-3-16-14-18(25)6-13-22(16)28(15)32(29,30)21-11-9-20(10-12-21)27-23(31)26-19-7-4-17(24)5-8-19/h4-15H,2-3H2,1H3,(H2,26,27,31)
InChIKeyKEIABMJBZFAFQI-UHFFFAOYSA-N
XLogP5.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 55.93
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

1-[4-[(4-Bromophenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)thiourea
CID 44440625
(1S,3aR)-7-bromo-1-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-imidazo[1,2-a]quinoline
CID 162415799
1-[(4-bromophenyl)sulfonyl]-2-methyl-N-phenyl-1,2,3,4-tetrahydroquinolin-4-amine
CID 3767993
2-benzyl-3-(2-bromophenyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
CID 3936479
2-(3-bromobenzyl)-3-(3,4-difluorophenyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
CID 46319122
1-(2,5-dimethylphenyl)-3-{4-[(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)sulfonyl]phenyl}thiourea
CID 25237644
1-{4-[(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)sulfonyl]phenyl}-3-(3-fluorophenyl)thiourea
CID 25237653
1-{4-[(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)sulfonyl]phenyl}-3-(4-fluorophenyl)thiourea
CID 25237654
1-(3-chloro-4-fluorophenyl)-3-{4-[(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)sulfonyl]phenyl}thiourea
CID 25237660
1-(4-bromo-2-chlorophenyl)-3-{4-[(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)sulfonyl]phenyl}thiourea
CID 25237692
1-{4-[(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)sulfonyl]phenyl}-3-[3-(trifluoromethyl)phenyl]thiourea
CID 25237695
1-[(3E)-5-chloro-2-methylhexa-1,3,5-trien-3-yl]-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea
CID 144219765

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (CID 17269978) is 1-(4-bromophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-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)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The InChIKey is KEIABMJBZFAFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN3O2S2/c1-15-2-3-16-14-18(25)6-13-22(16)28(15)32(29,30)21-11-9-20(10-12-21)27-23(31)26-19-7-4-17(24)5-8-19/h4-15H,2-3H2,1H3,(H2,26,27,31).
What are the key properties of 1-(4-bromophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
1-(4-bromophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea has a molecular weight of 534.48 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea is sourced from PubChem (CID 17269978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).