3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile

C12H15F3N4S2 — CID 103421854

IUPAC3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile
SMILESCSc1c(N2CCN(CC(F)(F)F)CC2)sc(C#N)c1N
InChIInChI=1S/C12H15F3N4S2/c1-20-10-9(17)8(6-16)21-11(10)19-4-2-18(3-5-19)7-12(13,14)15/h2-5,7,17H2,1H3
InChIKeyCDIOKKCTLYNEQF-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.61
Rot. Bonds3

About 3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile

3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile (PubChem CID 103421854) has the molecular formula C12H15F3N4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile
PubChem CID103421854
Molecular FormulaC12H15F3N4S2
Molecular Weight336.41 g/mol
Exact Mass336.07
IUPAC Name3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile
SMILESCSc1c(N2CCN(CC(F)(F)F)CC2)sc(C#N)c1N
InChIInChI=1S/C12H15F3N4S2/c1-20-10-9(17)8(6-16)21-11(10)19-4-2-18(3-5-19)7-12(13,14)15/h2-5,7,17H2,1H3
InChIKeyCDIOKKCTLYNEQF-UHFFFAOYSA-N
XLogP2.61
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Amino-5-(piperidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103419822
3-Amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile
CID 103421855
3-Amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile
CID 103421860
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-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
CID 103422834
3-Amino-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
CID 103422861
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-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422890
3-Amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile
CID 103422892
3-Amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425769

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile (CID 103421854) is 3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile is CSc1c(N2CCN(CC(F)(F)F)CC2)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile?
The InChIKey is CDIOKKCTLYNEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4S2/c1-20-10-9(17)8(6-16)21-11(10)19-4-2-18(3-5-19)7-12(13,14)15/h2-5,7,17H2,1H3.
What are the key properties of 3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile?
3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile has a molecular weight of 336.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 103421854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).