2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide

C10H18F3N3S — CID 62969107

IUPAC2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
SMILESCC(CN1CCN(CC(F)(F)F)CC1)C(N)=S
InChIInChI=1S/C10H18F3N3S/c1-8(9(14)17)6-15-2-4-16(5-3-15)7-10(11,12)13/h8H,2-7H2,1H3,(H2,14,17)
InChIKeyJIBMQFDRIHLUIT-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.09
Rot. Bonds4

About 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide

2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide (PubChem CID 62969107) has the molecular formula C10H18F3N3S and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
PubChem CID62969107
Molecular FormulaC10H18F3N3S
Molecular Weight269.34 g/mol
Exact Mass269.12
IUPAC Name2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
SMILESCC(CN1CCN(CC(F)(F)F)CC1)C(N)=S
InChIInChI=1S/C10H18F3N3S/c1-8(9(14)17)6-15-2-4-16(5-3-15)7-10(11,12)13/h8H,2-7H2,1H3,(H2,14,17)
InChIKeyJIBMQFDRIHLUIT-UHFFFAOYSA-N
XLogP1.09
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.09
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-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide (CID 62969107) is 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide is CC(CN1CCN(CC(F)(F)F)CC1)C(N)=S.
What is the InChIKey of 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
The InChIKey is JIBMQFDRIHLUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3S/c1-8(9(14)17)6-15-2-4-16(5-3-15)7-10(11,12)13/h8H,2-7H2,1H3,(H2,14,17).
What are the key properties of 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide?
2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide has a molecular weight of 269.34 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 62969107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).