2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide

C14H29N3O2S2 — CID 106724864

IUPAC2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C14H29N3O2S2/c1-5-12(13(15)20)17-8-6-16(7-9-17)10-11-21(18,19)14(2,3)4/h12H,5-11H2,1-4H3,(H2,15,20)
InChIKeyYYZSXZPXLUFWJR-UHFFFAOYSA-N
MW335.54 g/mol
LogP0.88
Rot. Bonds6

About 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide

2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide (PubChem CID 106724864) has the molecular formula C14H29N3O2S2 and a molecular weight of 335.54 g/mol. Its IUPAC name is 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide
PubChem CID106724864
Molecular FormulaC14H29N3O2S2
Molecular Weight335.54 g/mol
Exact Mass335.17
IUPAC Name2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C14H29N3O2S2/c1-5-12(13(15)20)17-8-6-16(7-9-17)10-11-21(18,19)14(2,3)4/h12H,5-11H2,1-4H3,(H2,15,20)
InChIKeyYYZSXZPXLUFWJR-UHFFFAOYSA-N
XLogP0.88
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide
CID 79356102
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
CID 82888621
2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide
CID 55202758
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide
CID 107703812
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754
3-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]-N-cyclopropylpropanamide
CID 63341711
2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide
CID 55203141
2-(4-butylsulfonylpiperazin-1-yl)butanethioamide
CID 55203140
2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide
CID 63341841
2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide
CID 82850791
2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile
CID 106724774

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide (CID 106724864) is 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(CCS(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide?
The InChIKey is YYZSXZPXLUFWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S2/c1-5-12(13(15)20)17-8-6-16(7-9-17)10-11-21(18,19)14(2,3)4/h12H,5-11H2,1-4H3,(H2,15,20).
What are the key properties of 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide?
2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide has a molecular weight of 335.54 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 106724864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).