2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile

C15H19N3S — CID 15196500

IUPAC2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile
SMILESCCCc1[nH]c(C(SCC)=C(C#N)C#N)cc1CC
InChIInChI=1S/C15H19N3S/c1-4-7-13-11(5-2)8-14(18-13)15(19-6-3)12(9-16)10-17/h8,18H,4-7H2,1-3H3
InChIKeyJUMGWAWZYUFQEM-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.04
Rot. Bonds6

About 2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile

2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile (PubChem CID 15196500) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile
PubChem CID15196500
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile
SMILESCCCc1[nH]c(C(SCC)=C(C#N)C#N)cc1CC
InChIInChI=1S/C15H19N3S/c1-4-7-13-11(5-2)8-14(18-13)15(19-6-3)12(9-16)10-17/h8,18H,4-7H2,1-3H3
InChIKeyJUMGWAWZYUFQEM-UHFFFAOYSA-N
XLogP4.04
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile?
The IUPAC name of 2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile (CID 15196500) is 2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile?
The canonical SMILES for 2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile is CCCc1[nH]c(C(SCC)=C(C#N)C#N)cc1CC.
What is the InChIKey of 2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile?
The InChIKey is JUMGWAWZYUFQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-4-7-13-11(5-2)8-14(18-13)15(19-6-3)12(9-16)10-17/h8,18H,4-7H2,1-3H3.
What are the key properties of 2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile?
2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile has a molecular weight of 273.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-propyl-1H-pyrrol-2-yl)-ethylsulfanylmethylidene]propanedinitrile is sourced from PubChem (CID 15196500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).