2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide

C11H20F3N3S — CID 64555232

IUPAC2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3S/c1-2-9(10(15)18)17-7-5-16(6-8-17)4-3-11(12,13)14/h9H,2-8H2,1H3,(H2,15,18)
InChIKeyKVFISMAMWFGPJJ-UHFFFAOYSA-N
MW283.36 g/mol
LogP1.62
Rot. Bonds5

About 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide

2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide (PubChem CID 64555232) has the molecular formula C11H20F3N3S and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide
PubChem CID64555232
Molecular FormulaC11H20F3N3S
Molecular Weight283.36 g/mol
Exact Mass283.13
IUPAC Name2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3S/c1-2-9(10(15)18)17-7-5-16(6-8-17)4-3-11(12,13)14/h9H,2-8H2,1H3,(H2,15,18)
InChIKeyKVFISMAMWFGPJJ-UHFFFAOYSA-N
XLogP1.62
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 51.62
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-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide (CID 64555232) is 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(CCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide?
The InChIKey is KVFISMAMWFGPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3S/c1-2-9(10(15)18)17-7-5-16(6-8-17)4-3-11(12,13)14/h9H,2-8H2,1H3,(H2,15,18).
What are the key properties of 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide?
2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide has a molecular weight of 283.36 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 64555232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).