2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide

C13H25N3O2S2 — CID 63341722

IUPAC2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H25N3O2S2/c1-2-3-12(13(14)19)16-7-5-15(6-8-16)11-4-9-20(17,18)10-11/h11-12H,2-10H2,1H3,(H2,14,19)
InChIKeyKLECSUDKAJMHJX-UHFFFAOYSA-N
MW319.50 g/mol
LogP0.25
Rot. Bonds5

About 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide

2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide (PubChem CID 63341722) has the molecular formula C13H25N3O2S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide
PubChem CID63341722
Molecular FormulaC13H25N3O2S2
Molecular Weight319.50 g/mol
Exact Mass319.14
IUPAC Name2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H25N3O2S2/c1-2-3-12(13(14)19)16-7-5-15(6-8-16)11-4-9-20(17,18)10-11/h11-12H,2-10H2,1H3,(H2,14,19)
InChIKeyKLECSUDKAJMHJX-UHFFFAOYSA-N
XLogP0.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide?
The IUPAC name of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide (CID 63341722) is 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide?
The canonical SMILES for 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide is CCCC(C(N)=S)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide?
The InChIKey is KLECSUDKAJMHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S2/c1-2-3-12(13(14)19)16-7-5-15(6-8-16)11-4-9-20(17,18)10-11/h11-12H,2-10H2,1H3,(H2,14,19).
What are the key properties of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide?
2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide has a molecular weight of 319.50 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 63341722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).