2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide

C14H27N3OS — CID 63343518

IUPAC2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide
SMILESCC(C)CCC(=O)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C14H27N3OS/c1-11(2)5-6-12(18)16-7-9-17(10-8-16)14(3,4)13(15)19/h11H,5-10H2,1-4H3,(H2,15,19)
InChIKeyDPVUGLARHZGIRK-UHFFFAOYSA-N
MW285.46 g/mol
LogP1.63
Rot. Bonds5

About 2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide

2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide (PubChem CID 63343518) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide
PubChem CID63343518
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide
SMILESCC(C)CCC(=O)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C14H27N3OS/c1-11(2)5-6-12(18)16-7-9-17(10-8-16)14(3,4)13(15)19/h11H,5-10H2,1-4H3,(H2,15,19)
InChIKeyDPVUGLARHZGIRK-UHFFFAOYSA-N
XLogP1.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 51.63
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-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide
CID 63343731
4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one
CID 58450079
2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide
CID 63342451
4-methyl-1-[4-(3-methyl-2-oxobutyl)piperazin-1-yl]pentan-1-one
CID 118137210
[4-(4-methylpentanoyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174494816
2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide
CID 63343992
4-methyl-1-piperazin-1-ylpentan-1-one
CID 20596588
2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetamide
CID 63342621
ethane;4-methyl-1-piperazin-1-ylpentan-1-one
CID 143763421
2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid
CID 63342231
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide
CID 63342755
2-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]-2-methylpropanethioamide
CID 107001586

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide (CID 63343518) is 2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide is CC(C)CCC(=O)N1CCN(C(C)(C)C(N)=S)CC1.
What is the InChIKey of 2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide?
The InChIKey is DPVUGLARHZGIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-11(2)5-6-12(18)16-7-9-17(10-8-16)14(3,4)13(15)19/h11H,5-10H2,1-4H3,(H2,15,19).
What are the key properties of 2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide?
2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide has a molecular weight of 285.46 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63343518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).