2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide

C24H18BrN3O2S — CID 5213202

IUPAC2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide
SMILESCN(C(=S)NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C24H18BrN3O2S/c1-28(17-9-11-18(29)12-10-17)24(31)27-23(30)20-14-22(15-5-4-6-16(25)13-15)26-21-8-3-2-7-19(20)21/h2-14,29H,1H3,(H,27,30,31)
InChIKeyFZESLOSPFCXCMV-UHFFFAOYSA-N
MW492.40 g/mol
LogP5.52
Rot. Bonds3

About 2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide

2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide (PubChem CID 5213202) has the molecular formula C24H18BrN3O2S and a molecular weight of 492.40 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide
PubChem CID5213202
Molecular FormulaC24H18BrN3O2S
Molecular Weight492.40 g/mol
Exact Mass491.03
IUPAC Name2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide
SMILESCN(C(=S)NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C24H18BrN3O2S/c1-28(17-9-11-18(29)12-10-17)24(31)27-23(30)20-14-22(15-5-4-6-16(25)13-15)26-21-8-3-2-7-19(20)21/h2-14,29H,1H3,(H,27,30,31)
InChIKeyFZESLOSPFCXCMV-UHFFFAOYSA-N
XLogP5.52
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-N-[2-(dimethylamino)ethyl]quinoline-4-carboxamide
CID 2367409
2-(3-bromophenyl)-N-[2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4603852
2-(3-bromophenyl)-N'-(2-methylpropanoyl)quinoline-4-carbohydrazide
CID 26890699
2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 4132785
2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide
CID 3535880
2-(3-bromophenyl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 4278826
2-(3-bromophenyl)-N-decylquinoline-4-carboxamide
CID 5227536
2-(3-bromophenyl)-N-(cyclopropylmethyl)quinoline-4-carboxamide
CID 95756265
2-(3-bromophenyl)-N-(3,4-difluorophenyl)quinoline-4-carboxamide
CID 5102914
1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 21148817
N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
CID 5082974
1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea
CID 4501252

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide (CID 5213202) is 2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide is CN(C(=S)NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)c1ccc(O)cc1.
What is the InChIKey of 2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide?
The InChIKey is FZESLOSPFCXCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O2S/c1-28(17-9-11-18(29)12-10-17)24(31)27-23(30)20-14-22(15-5-4-6-16(25)13-15)26-21-8-3-2-7-19(20)21/h2-14,29H,1H3,(H,27,30,31).
What are the key properties of 2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide?
2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide has a molecular weight of 492.40 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide is sourced from PubChem (CID 5213202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).