3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile

C10H12F3N3O2S2 — CID 103422834

IUPAC3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
SMILESCN(CCC(F)(F)F)c1sc(C#N)c(N)c1S(C)(=O)=O
InChIInChI=1S/C10H12F3N3O2S2/c1-16(4-3-10(11,12)13)9-8(20(2,17)18)7(15)6(5-14)19-9/h3-4,15H2,1-2H3
InChIKeyZZCAOGFUIWKIOD-UHFFFAOYSA-N
MW327.35 g/mol
LogP1.99
Rot. Bonds4

About 3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile

3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile (PubChem CID 103422834) has the molecular formula C10H12F3N3O2S2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
PubChem CID103422834
Molecular FormulaC10H12F3N3O2S2
Molecular Weight327.35 g/mol
Exact Mass327.03
IUPAC Name3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
SMILESCN(CCC(F)(F)F)c1sc(C#N)c(N)c1S(C)(=O)=O
InChIInChI=1S/C10H12F3N3O2S2/c1-16(4-3-10(11,12)13)9-8(20(2,17)18)7(15)6(5-14)19-9/h3-4,15H2,1-2H3
InChIKeyZZCAOGFUIWKIOD-UHFFFAOYSA-N
XLogP1.99
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-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-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425769
3-Amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425770
3-Amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carbonitrile
CID 103425827
3-Amino-5-(2,2-difluoroethylamino)-4-methylsulfonylthiophene-2-carbonitrile
CID 103505744
3-Amino-5-(2,2-difluoroethylamino)-4-methylsulfanylthiophene-2-carbonitrile
CID 103505785
3-Amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophene-2-carbonitrile
CID 103505786
3-Amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile
CID 103505984

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile (CID 103422834) is 3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile is CN(CCC(F)(F)F)c1sc(C#N)c(N)c1S(C)(=O)=O.
What is the InChIKey of 3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile?
The InChIKey is ZZCAOGFUIWKIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S2/c1-16(4-3-10(11,12)13)9-8(20(2,17)18)7(15)6(5-14)19-9/h3-4,15H2,1-2H3.
What are the key properties of 3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile?
3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile has a molecular weight of 327.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile is sourced from PubChem (CID 103422834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).