2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile

C13H19N3S — CID 82087255

IUPAC2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile
SMILESCN1CCN(C(C)(C#N)Cc2cccs2)CC1
InChIInChI=1S/C13H19N3S/c1-13(11-14,10-12-4-3-9-17-12)16-7-5-15(2)6-8-16/h3-4,9H,5-8,10H2,1-2H3
InChIKeyDLYYQPFKYDHHLB-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.82
Rot. Bonds3

About 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile

2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile (PubChem CID 82087255) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile
PubChem CID82087255
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile
SMILESCN1CCN(C(C)(C#N)Cc2cccs2)CC1
InChIInChI=1S/C13H19N3S/c1-13(11-14,10-12-4-3-9-17-12)16-7-5-15(2)6-8-16/h3-4,9H,5-8,10H2,1-2H3
InChIKeyDLYYQPFKYDHHLB-UHFFFAOYSA-N
XLogP1.82
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile?
The IUPAC name of 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile (CID 82087255) is 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile.
What is the SMILES notation for 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile?
The canonical SMILES for 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile is CN1CCN(C(C)(C#N)Cc2cccs2)CC1.
What is the InChIKey of 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile?
The InChIKey is DLYYQPFKYDHHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-13(11-14,10-12-4-3-9-17-12)16-7-5-15(2)6-8-16/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile?
2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile has a molecular weight of 249.38 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropanenitrile is sourced from PubChem (CID 82087255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).