2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide

C13H25N3O3S2 — CID 63341644

IUPAC2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(S(=O)(=O)CC2CCCO2)CC1
InChIInChI=1S/C13H25N3O3S2/c1-2-12(13(14)20)15-5-7-16(8-6-15)21(17,18)10-11-4-3-9-19-11/h11-12H,2-10H2,1H3,(H2,14,20)
InChIKeyKHXQVDMLZYGEOS-UHFFFAOYSA-N
MW335.50 g/mol
LogP0.18
Rot. Bonds6

About 2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide

2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide (PubChem CID 63341644) has the molecular formula C13H25N3O3S2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide
PubChem CID63341644
Molecular FormulaC13H25N3O3S2
Molecular Weight335.50 g/mol
Exact Mass335.13
IUPAC Name2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(S(=O)(=O)CC2CCCO2)CC1
InChIInChI=1S/C13H25N3O3S2/c1-2-12(13(14)20)15-5-7-16(8-6-15)21(17,18)10-11-4-3-9-19-11/h11-12H,2-10H2,1H3,(H2,14,20)
InChIKeyKHXQVDMLZYGEOS-UHFFFAOYSA-N
XLogP0.18
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 50.18
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

4-(oxolan-2-ylmethylsulfonyl)morpholine-2-carbothioamide
CID 79674681
1-[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]ethanamine;hydrochloride
CID 119974695
1-[1-(oxan-2-ylmethylsulfonyl)piperidin-4-yl]ethanamine
CID 119974611
2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide
CID 55203141
3-ethyl-1-(oxolan-2-ylmethylsulfonyl)piperidin-4-amine
CID 81460858
1-(oxolan-2-ylmethylsulfonyl)piperazine;hydrochloride
CID 119961556
2-[4-(oxane-3-carbonyl)piperazin-1-yl]butanethioamide
CID 63340411
1-(oxolan-2-ylmethylsulfonyl)pyrrolidin-3-ol
CID 63247301
1-(oxolan-2-ylmethylsulfonyl)pyrrolidin-3-amine
CID 63247573
(3R)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidin-3-amine
CID 115301823
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754
2-[4-(2-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide
CID 79758126

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide (CID 63341644) is 2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(S(=O)(=O)CC2CCCO2)CC1.
What is the InChIKey of 2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide?
The InChIKey is KHXQVDMLZYGEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S2/c1-2-12(13(14)20)15-5-7-16(8-6-15)21(17,18)10-11-4-3-9-19-11/h11-12H,2-10H2,1H3,(H2,14,20).
What are the key properties of 2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide?
2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide has a molecular weight of 335.50 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxolan-2-ylmethylsulfonyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 63341644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).