2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide

C12H21N5S — CID 63336434

IUPAC2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide
SMILESCCn1cc(CN2CCN(CC(N)=S)CC2)cn1
InChIInChI=1S/C12H21N5S/c1-2-17-9-11(7-14-17)8-15-3-5-16(6-4-15)10-12(13)18/h7,9H,2-6,8,10H2,1H3,(H2,13,18)
InChIKeyHJYRKRNLDHIXEJ-UHFFFAOYSA-N
MW267.40 g/mol
LogP0.31
Rot. Bonds5

About 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide

2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide (PubChem CID 63336434) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide
PubChem CID63336434
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide
SMILESCCn1cc(CN2CCN(CC(N)=S)CC2)cn1
InChIInChI=1S/C12H21N5S/c1-2-17-9-11(7-14-17)8-15-3-5-16(6-4-15)10-12(13)18/h7,9H,2-6,8,10H2,1H3,(H2,13,18)
InChIKeyHJYRKRNLDHIXEJ-UHFFFAOYSA-N
XLogP0.31
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1-ethylpyrazol-4-yl)methyl]-4-methylpiperidin-4-ol
CID 81114923
3-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-amine
CID 55041230
4-[(1-ethylpyrazol-4-yl)methyl]morpholine-2-carbothioamide
CID 79681565
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile
CID 63340140
1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane
CID 63388085
2-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]ethanamine
CID 62126920
3-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]pentan-1-amine
CID 62125988
1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445833
1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-ol
CID 116799436
(1R)-1-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]pentan-1-ol
CID 95111652
1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide
CID 107920654
2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide
CID 63341675

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide (CID 63336434) is 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide is CCn1cc(CN2CCN(CC(N)=S)CC2)cn1.
What is the InChIKey of 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide?
The InChIKey is HJYRKRNLDHIXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-2-17-9-11(7-14-17)8-15-3-5-16(6-4-15)10-12(13)18/h7,9H,2-6,8,10H2,1H3,(H2,13,18).
What are the key properties of 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide?
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide has a molecular weight of 267.40 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).