(4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid

C10H8N2O2S2 — CID 175845399

IUPAC(4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid
SMILESO=c1[nH]c2ccccc2c(O)c1NC(=S)S
InChIInChI=1S/C10H8N2O2S2/c13-8-5-3-1-2-4-6(5)11-9(14)7(8)12-10(15)16/h1-4H,(H2,11,13,14)(H2,12,15,16)
InChIKeyOXBNBFLCAPWUDA-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.86
Rot. Bonds1

About (4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid

(4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid (PubChem CID 175845399) has the molecular formula C10H8N2O2S2 and a molecular weight of 252.32 g/mol. Its IUPAC name is (4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid.

Molecular Properties

Compound Name(4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid
PubChem CID175845399
Molecular FormulaC10H8N2O2S2
Molecular Weight252.32 g/mol
Exact Mass252.00
IUPAC Name(4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid
SMILESO=c1[nH]c2ccccc2c(O)c1NC(=S)S
InChIInChI=1S/C10H8N2O2S2/c13-8-5-3-1-2-4-6(5)11-9(14)7(8)12-10(15)16/h1-4H,(H2,11,13,14)(H2,12,15,16)
InChIKeyOXBNBFLCAPWUDA-UHFFFAOYSA-N
XLogP1.86
TPSA65.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxy-2-oxo-1H-quinolin-3-yl)tridecanamide
CID 54678159
N-(4-hydroxy-2-oxo-1H-quinolin-3-yl)hexadecanamide
CID 54704146
ethane;4-hydroxy-3-methyl-1H-quinolin-2-one
CID 142092755
1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea
CID 54500803
4-hydroxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 54697499
1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea
CID 54076718
4-hydroxy-3-propan-2-yl-1H-quinolin-2-one
CID 54684096
CID 131863122
CID 131863122
N-(4-acetylphenyl)-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
CID 54693736
2-[(R)-(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfinyl]acetate
CID 54715880
4-[(E)-but-1-enyl]-3-hydroxy-1H-quinolin-2-one
CID 142398582
4-hydroxy-N-naphthalen-1-yl-2-oxo-1H-quinoline-3-carboxamide
CID 54686480

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid?
The IUPAC name of (4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid (CID 175845399) is (4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid.
What is the SMILES notation for (4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid?
The canonical SMILES for (4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid is O=c1[nH]c2ccccc2c(O)c1NC(=S)S.
What is the InChIKey of (4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid?
The InChIKey is OXBNBFLCAPWUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S2/c13-8-5-3-1-2-4-6(5)11-9(14)7(8)12-10(15)16/h1-4H,(H2,11,13,14)(H2,12,15,16).
What are the key properties of (4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid?
(4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid has a molecular weight of 252.32 g/mol, XLogP of 1.86, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid is sourced from PubChem (CID 175845399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).