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

C12H14F3N3OS — CID 103422797

IUPAC4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile
SMILESCCC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C12H14F3N3OS/c1-3-8(19)10-9(17)7(6-16)11(20-10)18(2)5-4-12(13,14)15/h3-5,17H2,1-2H3
InChIKeyHKWCSKHIXWOAIH-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.18
Rot. Bonds5

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

4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile (PubChem CID 103422797) has the molecular formula C12H14F3N3OS and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile
PubChem CID103422797
Molecular FormulaC12H14F3N3OS
Molecular Weight305.33 g/mol
Exact Mass305.08
IUPAC Name4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile
SMILESCCC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C12H14F3N3OS/c1-3-8(19)10-9(17)7(6-16)11(20-10)18(2)5-4-12(13,14)15/h3-5,17H2,1-2H3
InChIKeyHKWCSKHIXWOAIH-UHFFFAOYSA-N
XLogP3.18
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-5-(cyclopropylcarbonyl)-2-(prop-2-en-1-ylamino)thiophene-3-carbonitrile
CID 658011
5-Acetyl-4-amino-2-(isopropylamino)thiophene-3-carbonitrile
CID 42647778
2-(Allylamino)-4-amino-5-(2,2-dimethylpropanoyl)-3-thiophenecarbonitrile
CID 2216908
4-Amino-5-but-3-enoyl-2-(methylamino)thiophene-3-carbonitrile
CID 721976
5-Acetyl-4-amino-2-(ethylamino)thiophene-3-carbonitrile
CID 911669
4-Amino-5-benzoyl-2-(dimethylamino)thiophene-3-carbonitrile
CID 85807678
4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile
CID 164666746
5-Acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile
CID 103417622
4-Amino-5-cyano-2-[(4-fluorophenyl)methyl-methylamino]thiophene-3-carboxamide
CID 103418138
3-Amino-4-cyano-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxamide
CID 103418147
5-Acetyl-4-amino-2-[(4-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile
CID 103418150
4-Amino-5-cyano-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carboxamide
CID 103420721

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile (CID 103422797) is 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile is CCC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile?
The InChIKey is HKWCSKHIXWOAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3OS/c1-3-8(19)10-9(17)7(6-16)11(20-10)18(2)5-4-12(13,14)15/h3-5,17H2,1-2H3.
What are the key properties of 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile?
4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile has a molecular weight of 305.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile is sourced from PubChem (CID 103422797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).