1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one

C12H17F3N2OS2 — CID 103509407

IUPAC1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(N(C)CC(F)(F)F)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C12H17F3N2OS2/c1-6(2)8(18)9-7(16)10(19-4)11(20-9)17(3)5-12(13,14)15/h6H,5,16H2,1-4H3
InChIKeyJZEFBZVTIMYRFW-UHFFFAOYSA-N
MW326.41 g/mol
LogP3.89
Rot. Bonds5

About 1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one

1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one (PubChem CID 103509407) has the molecular formula C12H17F3N2OS2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one
PubChem CID103509407
Molecular FormulaC12H17F3N2OS2
Molecular Weight326.41 g/mol
Exact Mass326.07
IUPAC Name1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(N(C)CC(F)(F)F)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C12H17F3N2OS2/c1-6(2)8(18)9-7(16)10(19-4)11(20-9)17(3)5-12(13,14)15/h6H,5,16H2,1-4H3
InChIKeyJZEFBZVTIMYRFW-UHFFFAOYSA-N
XLogP3.89
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one (CID 103509407) is 1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one is CSc1c(N(C)CC(F)(F)F)sc(C(=O)C(C)C)c1N.
What is the InChIKey of 1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is JZEFBZVTIMYRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS2/c1-6(2)8(18)9-7(16)10(19-4)11(20-9)17(3)5-12(13,14)15/h6H,5,16H2,1-4H3.
What are the key properties of 1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 326.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103509407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).