2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid

C17H13N3O2S — CID 169357218

IUPAC2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid
SMILESNC(=S)Nc1cccc(-c2cc(C(=O)O)c3ccccc3n2)c1
InChIInChI=1S/C17H13N3O2S/c18-17(23)19-11-5-3-4-10(8-11)15-9-13(16(21)22)12-6-1-2-7-14(12)20-15/h1-9H,(H,21,22)(H3,18,19,23)
InChIKeyHXWIGYARYUFESN-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.26
Rot. Bonds3

About 2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid

2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid (PubChem CID 169357218) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid
PubChem CID169357218
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid
SMILESNC(=S)Nc1cccc(-c2cc(C(=O)O)c3ccccc3n2)c1
InChIInChI=1S/C17H13N3O2S/c18-17(23)19-11-5-3-4-10(8-11)15-9-13(16(21)22)12-6-1-2-7-14(12)20-15/h1-9H,(H,21,22)(H3,18,19,23)
InChIKeyHXWIGYARYUFESN-UHFFFAOYSA-N
XLogP3.26
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
4-QUINOLINECARBOXYLIC ACID, 2-PHENYL-, SODIUM SALT (1:1)
CID 167996008
1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577
bis(cyclopentane);bis(2-phenylquinoline-4-carboxylic acid);titanium(2+)
CID 135850214
2-[3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]phenyl]quinoline-4-carboxylic acid
CID 5262478
bis(2-(4-carboxyquinolin-2-yl)quinoline-4-carboxylic acid);copper
CID 59873950
4-(4-carboxyquinolin-2-yl)phenolate
CID 135399143
N-(2-carbamoylphenyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 2886854
2-phenylquinoline-4-carboxylic acid;prop-1-ene
CID 143187114
sodium 2-phenylquinoline-4-carboxylate
CID 23691042
2-(4-carboxyphenyl)quinoline-4-carboxylic acid
CID 57126411
N-(2-carbamoyl-4,5-difluorophenyl)-2-phenylquinoline-4-carboxamide
CID 166336345

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid (CID 169357218) is 2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid is NC(=S)Nc1cccc(-c2cc(C(=O)O)c3ccccc3n2)c1.
What is the InChIKey of 2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid?
The InChIKey is HXWIGYARYUFESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c18-17(23)19-11-5-3-4-10(8-11)15-9-13(16(21)22)12-6-1-2-7-14(12)20-15/h1-9H,(H,21,22)(H3,18,19,23).
What are the key properties of 2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid?
2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid has a molecular weight of 323.38 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 169357218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).