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

C13H19F3N2OS2 — CID 103422824

IUPAC1-[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(N(C)CCC(F)(F)F)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C13H19F3N2OS2/c1-7(2)9(19)10-8(17)11(20-4)12(21-10)18(3)6-5-13(14,15)16/h7H,5-6,17H2,1-4H3
InChIKeyVQJAECBTEHYCFP-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.28
Rot. Bonds6

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

1-[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one (PubChem CID 103422824) has the molecular formula C13H19F3N2OS2 and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one
PubChem CID103422824
Molecular FormulaC13H19F3N2OS2
Molecular Weight340.44 g/mol
Exact Mass340.09
IUPAC Name1-[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(N(C)CCC(F)(F)F)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C13H19F3N2OS2/c1-7(2)9(19)10-8(17)11(20-4)12(21-10)18(3)6-5-13(14,15)16/h7H,5-6,17H2,1-4H3
InChIKeyVQJAECBTEHYCFP-UHFFFAOYSA-N
XLogP4.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one (CID 103422824) is 1-[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one is CSc1c(N(C)CCC(F)(F)F)sc(C(=O)C(C)C)c1N.
What is the InChIKey of 1-[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is VQJAECBTEHYCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2OS2/c1-7(2)9(19)10-8(17)11(20-4)12(21-10)18(3)6-5-13(14,15)16/h7H,5-6,17H2,1-4H3.
What are the key properties of 1-[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 340.44 g/mol, XLogP of 4.28, 6 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(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103422824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).