4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline

C20H22N2S — CID 142836468

IUPAC4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline
SMILES[H]/N=C(\C=C\c1ccc(C(=C)C)s1)c1c(N)ccc(C=C)c1CC
InChIInChI=1S/C20H22N2S/c1-5-14-7-10-17(21)20(16(14)6-2)18(22)11-8-15-9-12-19(23-15)13(3)4/h5,7-12,22H,1,3,6,21H2,2,4H3/b11-8+,22-18+
InChIKeyFDEPPRWLZQOGJP-BBWYGINJSA-N
MW322.48 g/mol
LogP5.65
Rot. Bonds6

About 4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline

4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline (PubChem CID 142836468) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is 4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline.

Molecular Properties

Compound Name4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline
PubChem CID142836468
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline
SMILES[H]/N=C(\C=C\c1ccc(C(=C)C)s1)c1c(N)ccc(C=C)c1CC
InChIInChI=1S/C20H22N2S/c1-5-14-7-10-17(21)20(16(14)6-2)18(22)11-8-15-9-12-19(23-15)13(3)4/h5,7-12,22H,1,3,6,21H2,2,4H3/b11-8+,22-18+
InChIKeyFDEPPRWLZQOGJP-BBWYGINJSA-N
XLogP5.65
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.48
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline?
The IUPAC name of 4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline (CID 142836468) is 4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline.
What is the SMILES notation for 4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline?
The canonical SMILES for 4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline is [H]/N=C(\C=C\c1ccc(C(=C)C)s1)c1c(N)ccc(C=C)c1CC.
What is the InChIKey of 4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline?
The InChIKey is FDEPPRWLZQOGJP-BBWYGINJSA-N. The full InChI is InChI=1S/C20H22N2S/c1-5-14-7-10-17(21)20(16(14)6-2)18(22)11-8-15-9-12-19(23-15)13(3)4/h5,7-12,22H,1,3,6,21H2,2,4H3/b11-8+,22-18+.
What are the key properties of 4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline?
4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline has a molecular weight of 322.48 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline is sourced from PubChem (CID 142836468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).