3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile

C8H8F3N3S2 — CID 103425769

IUPAC3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
SMILESCSc1c(NCC(F)(F)F)sc(C#N)c1N
InChIInChI=1S/C8H8F3N3S2/c1-15-6-5(13)4(2-12)16-7(6)14-3-8(9,10)11/h14H,3,13H2,1H3
InChIKeyDXIIJJPCDZYYCY-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.90
Rot. Bonds3

About 3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile

3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile (PubChem CID 103425769) has the molecular formula C8H8F3N3S2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
PubChem CID103425769
Molecular FormulaC8H8F3N3S2
Molecular Weight267.30 g/mol
Exact Mass267.01
IUPAC Name3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
SMILESCSc1c(NCC(F)(F)F)sc(C#N)c1N
InChIInChI=1S/C8H8F3N3S2/c1-15-6-5(13)4(2-12)16-7(6)14-3-8(9,10)11/h14H,3,13H2,1H3
InChIKeyDXIIJJPCDZYYCY-UHFFFAOYSA-N
XLogP2.90
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile
CID 103421854
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-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422890
3-Amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425770
3-Amino-5-(2,2,2-trifluoroethylamino)thiophene-2,4-dicarbonitrile
CID 103425787
3-Amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425827
3-Amino-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425869
3-Amino-4-cyclopropyl-5-(2,2-difluoroethylamino)thiophene-2-carbonitrile
CID 103505679

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile (CID 103425769) is 3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile is CSc1c(NCC(F)(F)F)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile?
The InChIKey is DXIIJJPCDZYYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3S2/c1-15-6-5(13)4(2-12)16-7(6)14-3-8(9,10)11/h14H,3,13H2,1H3.
What are the key properties of 3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile?
3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile has a molecular weight of 267.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile is sourced from PubChem (CID 103425769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).