1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide

C11H14N4OS — CID 102921864

IUPAC1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide
SMILESNC(=S)C1CCCN(C(=O)c2cncnc2)C1
InChIInChI=1S/C11H14N4OS/c12-10(17)8-2-1-3-15(6-8)11(16)9-4-13-7-14-5-9/h4-5,7-8H,1-3,6H2,(H2,12,17)
InChIKeyYQQMGVGJNISQLD-UHFFFAOYSA-N
MW250.33 g/mol
LogP0.61
Rot. Bonds2

About 1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide

1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide (PubChem CID 102921864) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide.

Molecular Properties

Compound Name1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide
PubChem CID102921864
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide
SMILESNC(=S)C1CCCN(C(=O)c2cncnc2)C1
InChIInChI=1S/C11H14N4OS/c12-10(17)8-2-1-3-15(6-8)11(16)9-4-13-7-14-5-9/h4-5,7-8H,1-3,6H2,(H2,12,17)
InChIKeyYQQMGVGJNISQLD-UHFFFAOYSA-N
XLogP0.61
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-bromopiperidin-1-yl)-pyrimidin-5-ylmethanone
CID 102922724
1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide
CID 102921862
[(3S)-3-aminopyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922341
pyrimidin-5-yl-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110466868
[3-(2-hydroxyethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 113434939
(3-hydroxypyrrolidin-1-yl)-pyrimidin-5-ylmethanone
CID 102922153
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide
CID 81471858
[3-(aminomethyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922233
(4-hydroxy-3-methylpiperidin-1-yl)-pyrimidin-5-ylmethanone
CID 104956560
(3-hydroxy-4-methylpiperidin-1-yl)-pyrimidin-5-ylmethanone
CID 104630335
[3-(2-aminoethyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922928
[(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone
CID 125137843

Frequently Asked Questions

What is the IUPAC name of 1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide?
The IUPAC name of 1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide (CID 102921864) is 1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide.
What is the SMILES notation for 1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide?
The canonical SMILES for 1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide is NC(=S)C1CCCN(C(=O)c2cncnc2)C1.
What is the InChIKey of 1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide?
The InChIKey is YQQMGVGJNISQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c12-10(17)8-2-1-3-15(6-8)11(16)9-4-13-7-14-5-9/h4-5,7-8H,1-3,6H2,(H2,12,17).
What are the key properties of 1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide?
1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide has a molecular weight of 250.33 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide is sourced from PubChem (CID 102921864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).