2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide

C13H27N3S — CID 65249097

IUPAC2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide
SMILESCN1CCN(CCC(C)(C)C(N)=S)CC1(C)C
InChIInChI=1S/C13H27N3S/c1-12(2,11(14)17)6-7-16-9-8-15(5)13(3,4)10-16/h6-10H2,1-5H3,(H2,14,17)
InChIKeyZVLSKDHBUYBVEZ-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.71
Rot. Bonds4

About 2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide

2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide (PubChem CID 65249097) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide
PubChem CID65249097
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide
SMILESCN1CCN(CCC(C)(C)C(N)=S)CC1(C)C
InChIInChI=1S/C13H27N3S/c1-12(2,11(14)17)6-7-16-9-8-15(5)13(3,4)10-16/h6-10H2,1-5H3,(H2,14,17)
InChIKeyZVLSKDHBUYBVEZ-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 2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide (CID 65249097) is 2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide is CN1CCN(CCC(C)(C)C(N)=S)CC1(C)C.
What is the InChIKey of 2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide?
The InChIKey is ZVLSKDHBUYBVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-12(2,11(14)17)6-7-16-9-8-15(5)13(3,4)10-16/h6-10H2,1-5H3,(H2,14,17).
What are the key properties of 2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide?
2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide 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 2,2-dimethyl-4-(3,3,4-trimethylpiperazin-1-yl)butanethioamide is sourced from PubChem (CID 65249097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).