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

C14H20N4OS — CID 63340136

IUPAC2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C14H20N4OS/c1-2-12(13(15)20)17-7-9-18(10-8-17)14(19)11-3-5-16-6-4-11/h3-6,12H,2,7-10H2,1H3,(H2,15,20)
InChIKeyDHWBVQKTVXAKIM-UHFFFAOYSA-N
MW292.41 g/mol
LogP0.90
Rot. Bonds4

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

2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide (PubChem CID 63340136) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide
PubChem CID63340136
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C14H20N4OS/c1-2-12(13(15)20)17-7-9-18(10-8-17)14(19)11-3-5-16-6-4-11/h3-6,12H,2,7-10H2,1H3,(H2,15,20)
InChIKeyDHWBVQKTVXAKIM-UHFFFAOYSA-N
XLogP0.90
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 50.90
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-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 66463211
2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide
CID 63340326
2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide
CID 104670470
2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide
CID 63340347
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
CID 63344052
4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide
CID 63344009
2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide
CID 79840320
2-(4-butanoylpiperazin-1-yl)butanethioamide
CID 63340184
2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide
CID 81121719
(4-iodopiperazin-1-yl)-pyridin-4-ylmethanone
CID 164591496
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide (CID 63340136) is 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide?
The InChIKey is DHWBVQKTVXAKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-2-12(13(15)20)17-7-9-18(10-8-17)14(19)11-3-5-16-6-4-11/h3-6,12H,2,7-10H2,1H3,(H2,15,20).
What are the key properties of 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide?
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide has a molecular weight of 292.41 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 63340136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).