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

C12H14F3N3S — CID 103422832

IUPAC3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
SMILESCN(CCC(F)(F)F)c1sc(C#N)c(N)c1C1CC1
InChIInChI=1S/C12H14F3N3S/c1-18(5-4-12(13,14)15)11-9(7-2-3-7)10(17)8(6-16)19-11/h7H,2-5,17H2,1H3
InChIKeyVTAYQJFRECDNLW-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.47
Rot. Bonds4

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

3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile (PubChem CID 103422832) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
PubChem CID103422832
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
SMILESCN(CCC(F)(F)F)c1sc(C#N)c(N)c1C1CC1
InChIInChI=1S/C12H14F3N3S/c1-18(5-4-12(13,14)15)11-9(7-2-3-7)10(17)8(6-16)19-11/h7H,2-5,17H2,1H3
InChIKeyVTAYQJFRECDNLW-UHFFFAOYSA-N
XLogP3.47
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Amino-5-(piperidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103419822
3-Amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile
CID 103417621
3-Amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2,4-dicarbonitrile
CID 103418145
3-Amino-4-cyclopropyl-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile
CID 103418149
3-Amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2,4-dicarbonitrile
CID 103420728
3-Amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile
CID 103420732
3-Amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile
CID 103421855
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-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-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422890

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile (CID 103422832) is 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile is CN(CCC(F)(F)F)c1sc(C#N)c(N)c1C1CC1.
What is the InChIKey of 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile?
The InChIKey is VTAYQJFRECDNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c1-18(5-4-12(13,14)15)11-9(7-2-3-7)10(17)8(6-16)19-11/h7H,2-5,17H2,1H3.
What are the key properties of 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile?
3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile has a molecular weight of 289.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile is sourced from PubChem (CID 103422832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).