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

C13H21N5S2 — CID 103432405

IUPAC3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1c(NCCN2CCN(C)CC2)sc(C#N)c1N
InChIInChI=1S/C13H21N5S2/c1-17-5-7-18(8-6-17)4-3-16-13-12(19-2)11(15)10(9-14)20-13/h16H,3-8,15H2,1-2H3
InChIKeyUTZVCKPRAHUSIT-UHFFFAOYSA-N
MW311.48 g/mol
LogP1.58
Rot. Bonds5

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

3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile (PubChem CID 103432405) has the molecular formula C13H21N5S2 and a molecular weight of 311.48 g/mol. Its IUPAC name is 3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile
PubChem CID103432405
Molecular FormulaC13H21N5S2
Molecular Weight311.48 g/mol
Exact Mass311.12
IUPAC Name3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1c(NCCN2CCN(C)CC2)sc(C#N)c1N
InChIInChI=1S/C13H21N5S2/c1-17-5-7-18(8-6-17)4-3-16-13-12(19-2)11(15)10(9-14)20-13/h16H,3-8,15H2,1-2H3
InChIKeyUTZVCKPRAHUSIT-UHFFFAOYSA-N
XLogP1.58
TPSA68.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.48
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile (CID 103432405) is 3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile is CSc1c(NCCN2CCN(C)CC2)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile?
The InChIKey is UTZVCKPRAHUSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S2/c1-17-5-7-18(8-6-17)4-3-16-13-12(19-2)11(15)10(9-14)20-13/h16H,3-8,15H2,1-2H3.
What are the key properties of 3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile?
3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile has a molecular weight of 311.48 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 103432405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).