1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide

C12H18N4OS — CID 66126482

IUPAC1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide
SMILESCc1cc(C(=O)N2CCCCC2C(N)=S)n(C)n1
InChIInChI=1S/C12H18N4OS/c1-8-7-10(15(2)14-8)12(17)16-6-4-3-5-9(16)11(13)18/h7,9H,3-6H2,1-2H3,(H2,13,18)
InChIKeyIDZNUXZRJGISFT-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.01
Rot. Bonds2

About 1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide

1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide (PubChem CID 66126482) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide
PubChem CID66126482
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide
SMILESCc1cc(C(=O)N2CCCCC2C(N)=S)n(C)n1
InChIInChI=1S/C12H18N4OS/c1-8-7-10(15(2)14-8)12(17)16-6-4-3-5-9(16)11(13)18/h7,9H,3-6H2,1-2H3,(H2,13,18)
InChIKeyIDZNUXZRJGISFT-UHFFFAOYSA-N
XLogP1.01
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.01
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

[2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 116639984
ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-2-carboxylate
CID 78991936
1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide
CID 107096844
(3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 78996840
1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide
CID 107722124
(2,5-dimethylpyrazol-3-yl)-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 95578829
4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide
CID 79674499
(2,5-dimethylpyrazol-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 66126872
methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 139728189
ethyl 1-(3-ethyl-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 66120366
2,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]pyrazole-3-carboxamide
CID 97465255
(3-chloropiperidin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 66126511

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide?
The IUPAC name of 1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide (CID 66126482) is 1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide.
What is the SMILES notation for 1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide?
The canonical SMILES for 1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide is Cc1cc(C(=O)N2CCCCC2C(N)=S)n(C)n1.
What is the InChIKey of 1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide?
The InChIKey is IDZNUXZRJGISFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-8-7-10(15(2)14-8)12(17)16-6-4-3-5-9(16)11(13)18/h7,9H,3-6H2,1-2H3,(H2,13,18).
What are the key properties of 1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide?
1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide has a molecular weight of 266.37 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide is sourced from PubChem (CID 66126482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).