3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile

C14H13F2N3S2 — CID 103526209

IUPAC3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1c(NCCc2cc(F)cc(F)c2)sc(C#N)c1N
InChIInChI=1S/C14H13F2N3S2/c1-20-13-12(18)11(7-17)21-14(13)19-3-2-8-4-9(15)6-10(16)5-8/h4-6,19H,2-3,18H2,1H3
InChIKeyKXYBIEZVOQLCIX-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.86
Rot. Bonds5

About 3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile

3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile (PubChem CID 103526209) has the molecular formula C14H13F2N3S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile
PubChem CID103526209
Molecular FormulaC14H13F2N3S2
Molecular Weight325.41 g/mol
Exact Mass325.05
IUPAC Name3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1c(NCCc2cc(F)cc(F)c2)sc(C#N)c1N
InChIInChI=1S/C14H13F2N3S2/c1-20-13-12(18)11(7-17)21-14(13)19-3-2-8-4-9(15)6-10(16)5-8/h4-6,19H,2-3,18H2,1H3
InChIKeyKXYBIEZVOQLCIX-UHFFFAOYSA-N
XLogP3.86
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5-(2-ethoxyethylamino)-4-methylsulfanylthiophene-2-carbonitrile
CID 103428094
3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile
CID 103432405
3-amino-5-(5-methoxypentylamino)-4-methylsulfanylthiophene-2-carbonitrile
CID 114132062
3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile
CID 103507766
4-amino-5-cyano-2-[2-(3-fluorophenyl)ethylamino]thiophene-3-carboxamide
CID 103427665
3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile
CID 62605345
2-[2-(3,5-difluorophenyl)ethylamino]acetonitrile
CID 62615420
3-amino-4-methylsulfanyl-5-(1-pyridin-4-ylethylamino)thiophene-2-carbonitrile
CID 103427506
2-[2-(3,5-difluorophenyl)ethylamino]-6-fluorobenzonitrile
CID 78988425
3-amino-5-[(4-fluorophenyl)methylamino]thiophene-2,4-dicarbonitrile
CID 103425980
2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile
CID 102624259
4-[2-(3,5-difluorophenyl)ethylamino]-2,3-difluorobenzonitrile
CID 107933737

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile (CID 103526209) is 3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile is CSc1c(NCCc2cc(F)cc(F)c2)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile?
The InChIKey is KXYBIEZVOQLCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3S2/c1-20-13-12(18)11(7-17)21-14(13)19-3-2-8-4-9(15)6-10(16)5-8/h4-6,19H,2-3,18H2,1H3.
What are the key properties of 3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile?
3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile has a molecular weight of 325.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(3,5-difluorophenyl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 103526209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).