2-(4-butylsulfonylpiperazin-1-yl)butanethioamide

C12H25N3O2S2 — CID 55203140

IUPAC2-(4-butylsulfonylpiperazin-1-yl)butanethioamide
SMILESCCCCS(=O)(=O)N1CCN(C(CC)C(N)=S)CC1
InChIInChI=1S/C12H25N3O2S2/c1-3-5-10-19(16,17)15-8-6-14(7-9-15)11(4-2)12(13)18/h11H,3-10H2,1-2H3,(H2,13,18)
InChIKeyDWXMPWYPVYYDRF-UHFFFAOYSA-N
MW307.49 g/mol
LogP0.80
Rot. Bonds7

About 2-(4-butylsulfonylpiperazin-1-yl)butanethioamide

2-(4-butylsulfonylpiperazin-1-yl)butanethioamide (PubChem CID 55203140) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 2-(4-butylsulfonylpiperazin-1-yl)butanethioamide.

Molecular Properties

Compound Name2-(4-butylsulfonylpiperazin-1-yl)butanethioamide
PubChem CID55203140
Molecular FormulaC12H25N3O2S2
Molecular Weight307.49 g/mol
Exact Mass307.14
IUPAC Name2-(4-butylsulfonylpiperazin-1-yl)butanethioamide
SMILESCCCCS(=O)(=O)N1CCN(C(CC)C(N)=S)CC1
InChIInChI=1S/C12H25N3O2S2/c1-3-5-10-19(16,17)15-8-6-14(7-9-15)11(4-2)12(13)18/h11H,3-10H2,1-2H3,(H2,13,18)
InChIKeyDWXMPWYPVYYDRF-UHFFFAOYSA-N
XLogP0.80
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide
CID 55203141
2-(4-butylsulfonylpiperazin-1-yl)propanamide
CID 110750511
1-butylsulfonylpiperidine-4-carbothioamide
CID 39364305
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754
2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide
CID 63341644
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid
CID 83041982
2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide
CID 106724864
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
2-(4-butanoylpiperazin-1-yl)butanethioamide
CID 63340184
1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane
CID 110799667
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
CID 63344052
2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide
CID 103414679

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylsulfonylpiperazin-1-yl)butanethioamide?
The IUPAC name of 2-(4-butylsulfonylpiperazin-1-yl)butanethioamide (CID 55203140) is 2-(4-butylsulfonylpiperazin-1-yl)butanethioamide.
What is the SMILES notation for 2-(4-butylsulfonylpiperazin-1-yl)butanethioamide?
The canonical SMILES for 2-(4-butylsulfonylpiperazin-1-yl)butanethioamide is CCCCS(=O)(=O)N1CCN(C(CC)C(N)=S)CC1.
What is the InChIKey of 2-(4-butylsulfonylpiperazin-1-yl)butanethioamide?
The InChIKey is DWXMPWYPVYYDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-3-5-10-19(16,17)15-8-6-14(7-9-15)11(4-2)12(13)18/h11H,3-10H2,1-2H3,(H2,13,18).
What are the key properties of 2-(4-butylsulfonylpiperazin-1-yl)butanethioamide?
2-(4-butylsulfonylpiperazin-1-yl)butanethioamide has a molecular weight of 307.49 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylsulfonylpiperazin-1-yl)butanethioamide is sourced from PubChem (CID 55203140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).