2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide

C13H25N3OS — CID 63342097

IUPAC2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CC2CCOC2)CC1
InChIInChI=1S/C13H25N3OS/c1-2-12(13(14)18)16-6-4-15(5-7-16)9-11-3-8-17-10-11/h11-12H,2-10H2,1H3,(H2,14,18)
InChIKeyZXEHFYNLGQZUOH-UHFFFAOYSA-N
MW271.43 g/mol
LogP0.71
Rot. Bonds5

About 2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide

2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide (PubChem CID 63342097) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide
PubChem CID63342097
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CC2CCOC2)CC1
InChIInChI=1S/C13H25N3OS/c1-2-12(13(14)18)16-6-4-15(5-7-16)9-11-3-8-17-10-11/h11-12H,2-10H2,1H3,(H2,14,18)
InChIKeyZXEHFYNLGQZUOH-UHFFFAOYSA-N
XLogP0.71
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide (CID 63342097) is 2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(CC2CCOC2)CC1.
What is the InChIKey of 2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide?
The InChIKey is ZXEHFYNLGQZUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-2-12(13(14)18)16-6-4-15(5-7-16)9-11-3-8-17-10-11/h11-12H,2-10H2,1H3,(H2,14,18).
What are the key properties of 2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide?
2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide has a molecular weight of 271.43 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 63342097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).