1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile

C17H19N3S — CID 115743491

IUPAC1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile
SMILESC=CCSc1ccccc1NCc1cc(C#N)n(C)c1C
InChIInChI=1S/C17H19N3S/c1-4-9-21-17-8-6-5-7-16(17)19-12-14-10-15(11-18)20(3)13(14)2/h4-8,10,19H,1,9,12H2,2-3H3
InChIKeyXSCVMPWJGUIGAJ-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.10
Rot. Bonds6

About 1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile (PubChem CID 115743491) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile
PubChem CID115743491
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile
SMILESC=CCSc1ccccc1NCc1cc(C#N)n(C)c1C
InChIInChI=1S/C17H19N3S/c1-4-9-21-17-8-6-5-7-16(17)19-12-14-10-15(11-18)20(3)13(14)2/h4-8,10,19H,1,9,12H2,2-3H3
InChIKeyXSCVMPWJGUIGAJ-UHFFFAOYSA-N
XLogP4.10
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile (CID 115743491) is 1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile is C=CCSc1ccccc1NCc1cc(C#N)n(C)c1C.
What is the InChIKey of 1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile?
The InChIKey is XSCVMPWJGUIGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-4-9-21-17-8-6-5-7-16(17)19-12-14-10-15(11-18)20(3)13(14)2/h4-8,10,19H,1,9,12H2,2-3H3.
What are the key properties of 1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile has a molecular weight of 297.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 115743491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).