2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide

C12H23N3OS — CID 55200991

IUPAC2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide
SMILESCCC(C)(C)C(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C12H23N3OS/c1-4-12(2,3)11(16)15-7-5-14(6-8-15)9-10(13)17/h4-9H2,1-3H3,(H2,13,17)
InChIKeyZYVKWFQRJLULAI-UHFFFAOYSA-N
MW257.40 g/mol
LogP0.85
Rot. Bonds4

About 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide

2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide (PubChem CID 55200991) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide
PubChem CID55200991
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide
SMILESCCC(C)(C)C(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C12H23N3OS/c1-4-12(2,3)11(16)15-7-5-14(6-8-15)9-10(13)17/h4-9H2,1-3H3,(H2,13,17)
InChIKeyZYVKWFQRJLULAI-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide (CID 55200991) is 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide is CCC(C)(C)C(=O)N1CCN(CC(N)=S)CC1.
What is the InChIKey of 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide?
The InChIKey is ZYVKWFQRJLULAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-4-12(2,3)11(16)15-7-5-14(6-8-15)9-10(13)17/h4-9H2,1-3H3,(H2,13,17).
What are the key properties of 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide?
2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide 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-(2,2-dimethylbutanoyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 55200991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).