2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide

C12H23N3OS — CID 55215265

IUPAC2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide
SMILESCCC(C(=O)N1CCN(CC)C(C)C1)C(N)=S
InChIInChI=1S/C12H23N3OS/c1-4-10(11(13)17)12(16)15-7-6-14(5-2)9(3)8-15/h9-10H,4-8H2,1-3H3,(H2,13,17)
InChIKeyFBWKRKAKXYFERO-UHFFFAOYSA-N
MW257.40 g/mol
LogP0.85
Rot. Bonds4

About 2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide

2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide (PubChem CID 55215265) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide.

Molecular Properties

Compound Name2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide
PubChem CID55215265
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide
SMILESCCC(C(=O)N1CCN(CC)C(C)C1)C(N)=S
InChIInChI=1S/C12H23N3OS/c1-4-10(11(13)17)12(16)15-7-6-14(5-2)9(3)8-15/h9-10H,4-8H2,1-3H3,(H2,13,17)
InChIKeyFBWKRKAKXYFERO-UHFFFAOYSA-N
XLogP0.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(4-ethyl-3-methylpiperazin-1-yl)propan-1-one
CID 63633519
2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide
CID 112625450
2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide
CID 63514286
1-(4-ethyl-3-methylpiperazin-1-yl)-2-methoxypropan-1-one
CID 112704602
2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide
CID 103495625
3-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-3-oxopropanenitrile
CID 55216609
1-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79202672
1-(4-ethyl-3-methylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one
CID 63620232
2-(3,4-dimethylpyrrolidine-1-carbonyl)pentanethioamide
CID 79181037
4-amino-1-(4-ethyl-3-methylpiperazin-1-yl)butan-1-one
CID 63634215
2-ethoxy-1-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 64590973
2-(tert-butylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 79256800

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide?
The IUPAC name of 2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide (CID 55215265) is 2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide.
What is the SMILES notation for 2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide?
The canonical SMILES for 2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide is CCC(C(=O)N1CCN(CC)C(C)C1)C(N)=S.
What is the InChIKey of 2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide?
The InChIKey is FBWKRKAKXYFERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-4-10(11(13)17)12(16)15-7-6-14(5-2)9(3)8-15/h9-10H,4-8H2,1-3H3,(H2,13,17).
What are the key properties of 2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide?
2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide has a molecular weight of 257.40 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide is sourced from PubChem (CID 55215265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).