2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide

C11H22FN3S — CID 81105266

IUPAC2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(CCCF)CC1
InChIInChI=1S/C11H22FN3S/c1-11(2,10(13)16)15-8-6-14(7-9-15)5-3-4-12/h3-9H2,1-2H3,(H2,13,16)
InChIKeyGSGNSPAIXQRYQR-UHFFFAOYSA-N
MW247.38 g/mol
LogP1.03
Rot. Bonds5

About 2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide

2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide (PubChem CID 81105266) has the molecular formula C11H22FN3S and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide
PubChem CID81105266
Molecular FormulaC11H22FN3S
Molecular Weight247.38 g/mol
Exact Mass247.15
IUPAC Name2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(CCCF)CC1
InChIInChI=1S/C11H22FN3S/c1-11(2,10(13)16)15-8-6-14(7-9-15)5-3-4-12/h3-9H2,1-2H3,(H2,13,16)
InChIKeyGSGNSPAIXQRYQR-UHFFFAOYSA-N
XLogP1.03
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide (CID 81105266) is 2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide is CC(C)(C(N)=S)N1CCN(CCCF)CC1.
What is the InChIKey of 2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide?
The InChIKey is GSGNSPAIXQRYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FN3S/c1-11(2,10(13)16)15-8-6-14(7-9-15)5-3-4-12/h3-9H2,1-2H3,(H2,13,16).
What are the key properties of 2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide?
2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide has a molecular weight of 247.38 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoropropyl)piperazin-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 81105266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).