1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide

C12H20N4S — CID 103002659

IUPAC1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide
SMILESCn1cc(CCN2CCC(C(N)=S)CC2)cn1
InChIInChI=1S/C12H20N4S/c1-15-9-10(8-14-15)2-5-16-6-3-11(4-7-16)12(13)17/h8-9,11H,2-7H2,1H3,(H2,13,17)
InChIKeyRKKGWDNIUZCJII-UHFFFAOYSA-N
MW252.39 g/mol
LogP0.96
Rot. Bonds4

About 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide

1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide (PubChem CID 103002659) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide
PubChem CID103002659
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide
SMILESCn1cc(CCN2CCC(C(N)=S)CC2)cn1
InChIInChI=1S/C12H20N4S/c1-15-9-10(8-14-15)2-5-16-6-3-11(4-7-16)12(13)17/h8-9,11H,2-7H2,1H3,(H2,13,17)
InChIKeyRKKGWDNIUZCJII-UHFFFAOYSA-N
XLogP0.96
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 50.96
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

4-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine
CID 103015270
N'-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboximidamide
CID 77038911
1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid
CID 103004943
3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
CID 103815562
N'-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carboximidamide
CID 107161850
3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine
CID 103000108
3-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]azetidin-3-ol
CID 103014043
3-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]azetidin-3-amine
CID 103015435
2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
2-[cyclopentyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]ethanethioamide
CID 103002660
2-methyl-N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 80689417
1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide
CID 103015046

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide (CID 103002659) is 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide is Cn1cc(CCN2CCC(C(N)=S)CC2)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide?
The InChIKey is RKKGWDNIUZCJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-15-9-10(8-14-15)2-5-16-6-3-11(4-7-16)12(13)17/h8-9,11H,2-7H2,1H3,(H2,13,17).
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide?
1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide has a molecular weight of 252.39 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide is sourced from PubChem (CID 103002659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).