3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile

C11H17N5S2 — CID 103505866

IUPAC3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1c(NN2CCN(C)CC2)sc(C#N)c1N
InChIInChI=1S/C11H17N5S2/c1-15-3-5-16(6-4-15)14-11-10(17-2)9(13)8(7-12)18-11/h14H,3-6,13H2,1-2H3
InChIKeyAXENTGVGAAUJPL-UHFFFAOYSA-N
MW283.43 g/mol
LogP1.50
Rot. Bonds3

About 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile

3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile (PubChem CID 103505866) has the molecular formula C11H17N5S2 and a molecular weight of 283.43 g/mol. Its IUPAC name is 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile
PubChem CID103505866
Molecular FormulaC11H17N5S2
Molecular Weight283.43 g/mol
Exact Mass283.09
IUPAC Name3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1c(NN2CCN(C)CC2)sc(C#N)c1N
InChIInChI=1S/C11H17N5S2/c1-15-3-5-16(6-4-15)14-11-10(17-2)9(13)8(7-12)18-11/h14H,3-6,13H2,1-2H3
InChIKeyAXENTGVGAAUJPL-UHFFFAOYSA-N
XLogP1.50
TPSA68.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile (CID 103505866) is 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile is CSc1c(NN2CCN(C)CC2)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile?
The InChIKey is AXENTGVGAAUJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S2/c1-15-3-5-16(6-4-15)14-11-10(17-2)9(13)8(7-12)18-11/h14H,3-6,13H2,1-2H3.
What are the key properties of 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile?
3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile has a molecular weight of 283.43 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 103505866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).