N,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline

C18H17NS2 — CID 12965114

IUPACN,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2ccc(-c3cccs3)s2)cc1
InChIInChI=1S/C18H17NS2/c1-19(2)15-8-5-14(6-9-15)7-10-16-11-12-18(21-16)17-4-3-13-20-17/h3-13H,1-2H3/b10-7+
InChIKeyJHWLKZSAMCUIHP-JXMROGBWSA-N
MW311.48 g/mol
LogP5.71
Rot. Bonds4

About N,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline

N,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline (PubChem CID 12965114) has the molecular formula C18H17NS2 and a molecular weight of 311.48 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline
PubChem CID12965114
Molecular FormulaC18H17NS2
Molecular Weight311.48 g/mol
Exact Mass311.08
IUPAC NameN,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2ccc(-c3cccs3)s2)cc1
InChIInChI=1S/C18H17NS2/c1-19(2)15-8-5-14(6-9-15)7-10-16-11-12-18(21-16)17-4-3-13-20-17/h3-13H,1-2H3/b10-7+
InChIKeyJHWLKZSAMCUIHP-JXMROGBWSA-N
XLogP5.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline (CID 12965114) is N,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline is CN(C)c1ccc(/C=C/c2ccc(-c3cccs3)s2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline?
The InChIKey is JHWLKZSAMCUIHP-JXMROGBWSA-N. The full InChI is InChI=1S/C18H17NS2/c1-19(2)15-8-5-14(6-9-15)7-10-16-11-12-18(21-16)17-4-3-13-20-17/h3-13H,1-2H3/b10-7+.
What are the key properties of N,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline has a molecular weight of 311.48 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline is sourced from PubChem (CID 12965114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).