2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide

C12H21N3O2S — CID 113270456

IUPAC2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide
SMILESCCC(C)(C(=O)N1CCN(C(C)=O)CC1)C(N)=S
InChIInChI=1S/C12H21N3O2S/c1-4-12(3,10(13)18)11(17)15-7-5-14(6-8-15)9(2)16/h4-8H2,1-3H3,(H2,13,18)
InChIKeyWJNUOERGUIMCRL-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.38
Rot. Bonds3

About 2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide

2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide (PubChem CID 113270456) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide.

Molecular Properties

Compound Name2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide
PubChem CID113270456
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide
SMILESCCC(C)(C(=O)N1CCN(C(C)=O)CC1)C(N)=S
InChIInChI=1S/C12H21N3O2S/c1-4-12(3,10(13)18)11(17)15-7-5-14(6-8-15)9(2)16/h4-8H2,1-3H3,(H2,13,18)
InChIKeyWJNUOERGUIMCRL-UHFFFAOYSA-N
XLogP0.38
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.38
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-Ethyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide
CID 62966518
2-Methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanethioamide
CID 114292258
4-(3,3-Dimethylbutanoyl)piperazine-1-carbothioamide
CID 59072038
N-(3-amino-3-sulfanylidenepropyl)-N,3,3-trimethylbutanamide
CID 28387699
3-Oxo-3-(4-propylpiperazin-1-yl)propanethioamide
CID 28942520
3-(4-Ethylpiperazin-1-yl)-3-oxopropanethioamide
CID 28942521
3-(4-Acetylpiperazin-1-yl)-3-oxopropanethioamide
CID 33785182
3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide
CID 43290387
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,3-dimethylbutanamide
CID 53623691
3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide
CID 55084851
2,2-Dimethyl-3-[4-(2-methylpropyl)piperazin-1-yl]-3-oxopropanethioamide
CID 55116587
3-Methyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide
CID 55116588

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide?
The IUPAC name of 2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide (CID 113270456) is 2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide.
What is the SMILES notation for 2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide?
The canonical SMILES for 2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide is CCC(C)(C(=O)N1CCN(C(C)=O)CC1)C(N)=S.
What is the InChIKey of 2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide?
The InChIKey is WJNUOERGUIMCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-12(3,10(13)18)11(17)15-7-5-14(6-8-15)9(2)16/h4-8H2,1-3H3,(H2,13,18).
What are the key properties of 2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide?
2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide has a molecular weight of 271.39 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide is sourced from PubChem (CID 113270456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).