1-(3,5-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea

C23H20Cl2FN3O2S2 — CID 25237689

IUPAC1-(3,5-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)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C23H20Cl2FN3O2S2/c1-14-2-3-15-10-18(26)4-9-22(15)29(14)33(30,31)21-7-5-19(6-8-21)27-23(32)28-20-12-16(24)11-17(25)13-20/h4-14H,2-3H2,1H3,(H2,27,28,32)
InChIKeyLIIWBKCLNRUWAO-UHFFFAOYSA-N
MW524.47 g/mol
LogP6.47
Rot. Bonds4

About 1-(3,5-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea

1-(3,5-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (PubChem CID 25237689) has the molecular formula C23H20Cl2FN3O2S2 and a molecular weight of 524.47 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea
PubChem CID25237689
Molecular FormulaC23H20Cl2FN3O2S2
Molecular Weight524.47 g/mol
Exact Mass523.04
IUPAC Name1-(3,5-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)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C23H20Cl2FN3O2S2/c1-14-2-3-15-10-18(26)4-9-22(15)29(14)33(30,31)21-7-5-19(6-8-21)27-23(32)28-20-12-16(24)11-17(25)13-20/h4-14H,2-3H2,1H3,(H2,27,28,32)
InChIKeyLIIWBKCLNRUWAO-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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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide
CID 2446910
(4R)-3-benzyl-7-chloro-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)-2,4-dihydroquinazoline
CID 155937382
3-(2-chlorophenyl)-2-(2-fluorobenzyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
CID 46319135
2-(2-chloro-6-fluorobenzyl)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
CID 46319141
4-{[(3-chloro-4-fluorophenyl)carbamothioyl]amino}-N-(2-methylphenyl)benzenesulfonamide
CID 19678734
N-(3,5-dichlorophenyl)-4-({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)benzenesulfonamide
CID 19680010
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-methylphenyl)-3-{4-[(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)sulfonyl]phenyl}thiourea
CID 25237657
1-(5-chloro-2-methylphenyl)-3-{4-[(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)sulfonyl]phenyl}thiourea
CID 25237658
1-(3-chloro-4-fluorophenyl)-3-{4-[(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)sulfonyl]phenyl}thiourea
CID 25237660

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (CID 25237689) is 1-(3,5-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The canonical SMILES for 1-(3,5-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)Nc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
The InChIKey is LIIWBKCLNRUWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN3O2S2/c1-14-2-3-15-10-18(26)4-9-22(15)29(14)33(30,31)21-7-5-19(6-8-21)27-23(32)28-20-12-16(24)11-17(25)13-20/h4-14H,2-3H2,1H3,(H2,27,28,32).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?
1-(3,5-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-(3,5-dichlorophenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea is sourced from PubChem (CID 25237689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).