1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide

C13H16N2O3S — CID 107722124

IUPAC1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide
SMILESNC(=S)C1CCCCN1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C13H16N2O3S/c14-12(19)10-3-1-2-6-15(10)13(18)9-5-4-8(16)7-11(9)17/h4-5,7,10,16-17H,1-3,6H2,(H2,14,19)
InChIKeyBUZKLGANMRLKLU-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.38
Rot. Bonds2

About 1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide

1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide (PubChem CID 107722124) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide.

Molecular Properties

Compound Name1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide
PubChem CID107722124
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide
SMILESNC(=S)C1CCCCN1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C13H16N2O3S/c14-12(19)10-3-1-2-6-15(10)13(18)9-5-4-8(16)7-11(9)17/h4-5,7,10,16-17H,1-3,6H2,(H2,14,19)
InChIKeyBUZKLGANMRLKLU-UHFFFAOYSA-N
XLogP1.38
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide
CID 107676100
1-(2,5-dihydroxybenzoyl)piperidine-2-carboxamide
CID 107722668
1-(4-chloro-2-hydroxybenzoyl)piperidine-2-carboxamide
CID 54943176
1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide
CID 81445580
(2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane
CID 143322557
1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide
CID 107096844
1-(5-hydroxy-2-nitrobenzoyl)piperidine-2-carboxamide
CID 102741575
1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide
CID 106861306
(2,4-dihydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261819
(2,4-dihydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030278
1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 107013626
1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 64559155

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide?
The IUPAC name of 1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide (CID 107722124) is 1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide.
What is the SMILES notation for 1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide?
The canonical SMILES for 1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide is NC(=S)C1CCCCN1C(=O)c1ccc(O)cc1O.
What is the InChIKey of 1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide?
The InChIKey is BUZKLGANMRLKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-12(19)10-3-1-2-6-15(10)13(18)9-5-4-8(16)7-11(9)17/h4-5,7,10,16-17H,1-3,6H2,(H2,14,19).
What are the key properties of 1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide?
1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide has a molecular weight of 280.35 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide is sourced from PubChem (CID 107722124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).