1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide

C14H22N4OS2 — CID 66129114

IUPAC1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCCn1nc(C)cc1C(=O)N1CCC(SC)(C(N)=S)CC1
InChIInChI=1S/C14H22N4OS2/c1-4-18-11(9-10(2)16-18)12(19)17-7-5-14(21-3,6-8-17)13(15)20/h9H,4-8H2,1-3H3,(H2,15,20)
InChIKeyOWKCDACEMITIMG-UHFFFAOYSA-N
MW326.49 g/mol
LogP1.84
Rot. Bonds4

About 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide

1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide (PubChem CID 66129114) has the molecular formula C14H22N4OS2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide
PubChem CID66129114
Molecular FormulaC14H22N4OS2
Molecular Weight326.49 g/mol
Exact Mass326.12
IUPAC Name1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCCn1nc(C)cc1C(=O)N1CCC(SC)(C(N)=S)CC1
InChIInChI=1S/C14H22N4OS2/c1-4-18-11(9-10(2)16-18)12(19)17-7-5-14(21-3,6-8-17)13(15)20/h9H,4-8H2,1-3H3,(H2,15,20)
InChIKeyOWKCDACEMITIMG-UHFFFAOYSA-N
XLogP1.84
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 107159927
[4-(2-aminoethyl)piperazin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 66128659
1-(2-ethyl-5-methylpyrazole-3-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77113272
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66126538
2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]acetic acid
CID 79615523
1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 106861314
[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea
CID 66120897
(3-amino-4-methylpyrrolidin-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 103575707
(3-amino-5-methylpiperidin-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 79994530
ethyl (3S)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 81338249
1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 107939042

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The IUPAC name of 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide (CID 66129114) is 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide is CCn1nc(C)cc1C(=O)N1CCC(SC)(C(N)=S)CC1.
What is the InChIKey of 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The InChIKey is OWKCDACEMITIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS2/c1-4-18-11(9-10(2)16-18)12(19)17-7-5-14(21-3,6-8-17)13(15)20/h9H,4-8H2,1-3H3,(H2,15,20).
What are the key properties of 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide?
1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide has a molecular weight of 326.49 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide is sourced from PubChem (CID 66129114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).