2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide

C13H25N3OS — CID 63343731

IUPAC2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide
SMILESCCCCC(=O)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C13H25N3OS/c1-4-5-6-11(17)15-7-9-16(10-8-15)13(2,3)12(14)18/h4-10H2,1-3H3,(H2,14,18)
InChIKeyBKCBMHATPOQBCR-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.39
Rot. Bonds5

About 2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide

2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide (PubChem CID 63343731) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide
PubChem CID63343731
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide
SMILESCCCCC(=O)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C13H25N3OS/c1-4-5-6-11(17)15-7-9-16(10-8-15)13(2,3)12(14)18/h4-10H2,1-3H3,(H2,14,18)
InChIKeyBKCBMHATPOQBCR-UHFFFAOYSA-N
XLogP1.39
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.39
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-(4-methylpentanoyl)piperazin-1-yl]propanethioamide
CID 63343518
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide
CID 63342451
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide
CID 63343992
4-pentanoylpiperazine-1-sulfonamide
CID 61072587
2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetamide
CID 63342621
6-(azepan-1-yl)-6-oxohexanamide;dodecane
CID 174982677
2-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]-2-methylpropanethioamide
CID 107001586
1-(4-tert-butylpiperazin-1-yl)-4-hydroxybutan-1-one
CID 79191284
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 43251686
N-tert-butyl-4-pentanoyl-1,4-diazepane-1-carboxamide
CID 110811353

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide?
The IUPAC name of 2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide (CID 63343731) is 2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide.
What is the SMILES notation for 2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide?
The canonical SMILES for 2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide is CCCCC(=O)N1CCN(C(C)(C)C(N)=S)CC1.
What is the InChIKey of 2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide?
The InChIKey is BKCBMHATPOQBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-4-5-6-11(17)15-7-9-16(10-8-15)13(2,3)12(14)18/h4-10H2,1-3H3,(H2,14,18).
What are the key properties of 2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide?
2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide has a molecular weight of 271.43 g/mol, XLogP of 1.39, 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-pentanoylpiperazin-1-yl)propanethioamide is sourced from PubChem (CID 63343731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).