3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile

C12H14F3N3S2 — CID 103422890

IUPAC3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
SMILESCSc1c(N2CCC(C(F)(F)F)CC2)sc(C#N)c1N
InChIInChI=1S/C12H14F3N3S2/c1-19-10-9(17)8(6-16)20-11(10)18-4-2-7(3-5-18)12(13,14)15/h7H,2-5,17H2,1H3
InChIKeyPYQLPJDEGYBZFC-UHFFFAOYSA-N
MW321.39 g/mol
LogP3.70
Rot. Bonds2

About 3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile

3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile (PubChem CID 103422890) has the molecular formula C12H14F3N3S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is 3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
PubChem CID103422890
Molecular FormulaC12H14F3N3S2
Molecular Weight321.39 g/mol
Exact Mass321.06
IUPAC Name3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
SMILESCSc1c(N2CCC(C(F)(F)F)CC2)sc(C#N)c1N
InChIInChI=1S/C12H14F3N3S2/c1-19-10-9(17)8(6-16)20-11(10)18-4-2-7(3-5-18)12(13,14)15/h7H,2-5,17H2,1H3
InChIKeyPYQLPJDEGYBZFC-UHFFFAOYSA-N
XLogP3.70
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Amino-5-(piperidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103419822
3-Amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile
CID 103421854
3-Amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile
CID 103421855
3-Amino-4-ethylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
CID 103422808
3-Amino-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2,4-dicarbonitrile
CID 103422817
3-Amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
CID 103422832
3-Amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
CID 103422834
3-Amino-4-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422868
3-Amino-5-[3-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile
CID 103422870
3-Amino-4-cyclopropyl-5-[3-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422874
3-Amino-5-[3-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422883
3-Amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile
CID 103422892

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile (CID 103422890) is 3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile is CSc1c(N2CCC(C(F)(F)F)CC2)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile?
The InChIKey is PYQLPJDEGYBZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S2/c1-19-10-9(17)8(6-16)20-11(10)18-4-2-7(3-5-18)12(13,14)15/h7H,2-5,17H2,1H3.
What are the key properties of 3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile?
3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile has a molecular weight of 321.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 103422890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).