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

C12H17F3N2OS2 — CID 103526322

IUPAC1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(NCCC(F)(F)F)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C12H17F3N2OS2/c1-6(2)8(18)9-7(16)10(19-3)11(20-9)17-5-4-12(13,14)15/h6,17H,4-5,16H2,1-3H3
InChIKeyXZKPMYOWRHQRTG-UHFFFAOYSA-N
MW326.41 g/mol
LogP4.26
Rot. Bonds6

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

1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one (PubChem CID 103526322) has the molecular formula C12H17F3N2OS2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one
PubChem CID103526322
Molecular FormulaC12H17F3N2OS2
Molecular Weight326.41 g/mol
Exact Mass326.07
IUPAC Name1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(NCCC(F)(F)F)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C12H17F3N2OS2/c1-6(2)8(18)9-7(16)10(19-3)11(20-9)17-5-4-12(13,14)15/h6,17H,4-5,16H2,1-3H3
InChIKeyXZKPMYOWRHQRTG-UHFFFAOYSA-N
XLogP4.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[3-amino-4-methylsulfanyl-5-(pentylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103425378
1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103427005
1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone
CID 103505961
1-[3-amino-4-methylsulfanyl-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]ethanone
CID 103506026
1-[3-amino-5-(3-ethoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103426380
1-[3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103507965
1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one
CID 106413043
3-amino-5-(3-methylbutylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103425578
1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103508286
3-amino-N,N-dimethyl-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxamide
CID 103425781
1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103525936
3-amino-N-ethyl-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxamide
CID 103425798

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one (CID 103526322) is 1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one is CSc1c(NCCC(F)(F)F)sc(C(=O)C(C)C)c1N.
What is the InChIKey of 1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is XZKPMYOWRHQRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS2/c1-6(2)8(18)9-7(16)10(19-3)11(20-9)17-5-4-12(13,14)15/h6,17H,4-5,16H2,1-3H3.
What are the key properties of 1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 326.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103526322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).