2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid

C20H18N2O2S — CID 14180706

IUPAC2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid
SMILESCc1ccc(-c2cc(C(=S)N(C)CC(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C20H18N2O2S/c1-13-7-9-14(10-8-13)18-11-16(20(25)22(2)12-19(23)24)15-5-3-4-6-17(15)21-18/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyJBPLZIBIJWMFNL-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.90
Rot. Bonds4

About 2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid

2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid (PubChem CID 14180706) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid
PubChem CID14180706
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid
SMILESCc1ccc(-c2cc(C(=S)N(C)CC(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C20H18N2O2S/c1-13-7-9-14(10-8-13)18-11-16(20(25)22(2)12-19(23)24)15-5-3-4-6-17(15)21-18/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyJBPLZIBIJWMFNL-UHFFFAOYSA-N
XLogP3.90
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid
CID 14180711
bis(cyclopentane);bis(2-phenylquinoline-4-carboxylic acid);titanium(2+)
CID 135850214
N,N-dibutyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4091106
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
N,N-dimethyl-2-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]acetamide
CID 46653075
2-[4-(4-carboxylatoquinolin-2-yl)phenyl]quinoline-4-carboxylate
CID 3109026
ethane;N-methoxy-N-methyl-2-phenylquinoline-4-carboxamide
CID 144714320
4-QUINOLINECARBOXYLIC ACID, 2-PHENYL-, SODIUM SALT (1:1)
CID 167996008
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 2334871
N-butyl-N-methyl-2-phenylquinoline-4-carboxamide
CID 27702629
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 8964759

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid (CID 14180706) is 2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid is Cc1ccc(-c2cc(C(=S)N(C)CC(=O)O)c3ccccc3n2)cc1.
What is the InChIKey of 2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid?
The InChIKey is JBPLZIBIJWMFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-13-7-9-14(10-8-13)18-11-16(20(25)22(2)12-19(23)24)15-5-3-4-6-17(15)21-18/h3-11H,12H2,1-2H3,(H,23,24).
What are the key properties of 2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid?
2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid has a molecular weight of 350.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(4-methylphenyl)quinoline-4-carbothioyl]amino]acetic acid is sourced from PubChem (CID 14180706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).