2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide

C12H19N5OS — CID 63340326

IUPAC2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(C(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C12H19N5OS/c1-2-10(11(13)19)16-3-5-17(6-4-16)12(18)9-7-14-15-8-9/h7-8,10H,2-6H2,1H3,(H2,13,19)(H,14,15)
InChIKeyAQPMVDLMHBRSQV-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.23
Rot. Bonds4

About 2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide

2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide (PubChem CID 63340326) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide
PubChem CID63340326
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(C(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C12H19N5OS/c1-2-10(11(13)19)16-3-5-17(6-4-16)12(18)9-7-14-15-8-9/h7-8,10H,2-6H2,1H3,(H2,13,19)(H,14,15)
InChIKeyAQPMVDLMHBRSQV-UHFFFAOYSA-N
XLogP0.23
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-aminobutan-2-yl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 55201582
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 63340136
N'-hydroxy-2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]pentanimidamide
CID 77012746
[4-(1-aminopentan-3-yl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63085261
(4-propylpiperazin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 43582709
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
CID 63344052
2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide
CID 104670470
2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 66463211
azetidin-1-yl(1H-pyrazol-4-yl)methanone
CID 130157927
[4-(1-aminoethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63595151
2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide
CID 63340347
[4-[(1R)-1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 124608051

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide (CID 63340326) is 2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(C(=O)c2cn[nH]c2)CC1.
What is the InChIKey of 2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide?
The InChIKey is AQPMVDLMHBRSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-2-10(11(13)19)16-3-5-17(6-4-16)12(18)9-7-14-15-8-9/h7-8,10H,2-6H2,1H3,(H2,13,19)(H,14,15).
What are the key properties of 2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide?
2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide has a molecular weight of 281.38 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 63340326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).