2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide

C13H27N3S — CID 55200836

IUPAC2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(CCC(C)(C)C)CC1
InChIInChI=1S/C13H27N3S/c1-11(12(14)17)16-9-7-15(8-10-16)6-5-13(2,3)4/h11H,5-10H2,1-4H3,(H2,14,17)
InChIKeyWSKPFJLRPOGAAT-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.71
Rot. Bonds4

About 2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide

2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide (PubChem CID 55200836) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide
PubChem CID55200836
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(CCC(C)(C)C)CC1
InChIInChI=1S/C13H27N3S/c1-11(12(14)17)16-9-7-15(8-10-16)6-5-13(2,3)4/h11H,5-10H2,1-4H3,(H2,14,17)
InChIKeyWSKPFJLRPOGAAT-UHFFFAOYSA-N
XLogP1.71
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 51.71
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-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide (CID 55200836) is 2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(CCC(C)(C)C)CC1.
What is the InChIKey of 2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide?
The InChIKey is WSKPFJLRPOGAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-11(12(14)17)16-9-7-15(8-10-16)6-5-13(2,3)4/h11H,5-10H2,1-4H3,(H2,14,17).
What are the key properties of 2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide?
2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide has a molecular weight of 257.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 55200836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).