3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile

C14H12N2S — CID 3618868

IUPAC3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile
SMILESCc1ccc(NC=C(C#N)c2ccsc2)cc1
InChIInChI=1S/C14H12N2S/c1-11-2-4-14(5-3-11)16-9-13(8-15)12-6-7-17-10-12/h2-7,9-10,16H,1H3
InChIKeyMUMLJJBCDLNKTP-UHFFFAOYSA-N
MW240.33 g/mol
LogP4.03
Rot. Bonds3

About 3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile

3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile (PubChem CID 3618868) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile
PubChem CID3618868
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile
SMILESCc1ccc(NC=C(C#N)c2ccsc2)cc1
InChIInChI=1S/C14H12N2S/c1-11-2-4-14(5-3-11)16-9-13(8-15)12-6-7-17-10-12/h2-7,9-10,16H,1H3
InChIKeyMUMLJJBCDLNKTP-UHFFFAOYSA-N
XLogP4.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 54.03
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 3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile?
The IUPAC name of 3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile (CID 3618868) is 3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile.
What is the SMILES notation for 3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile?
The canonical SMILES for 3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile is Cc1ccc(NC=C(C#N)c2ccsc2)cc1.
What is the InChIKey of 3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile?
The InChIKey is MUMLJJBCDLNKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c1-11-2-4-14(5-3-11)16-9-13(8-15)12-6-7-17-10-12/h2-7,9-10,16H,1H3.
What are the key properties of 3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile?
3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile has a molecular weight of 240.33 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylanilino)-2-thiophen-3-ylprop-2-enenitrile is sourced from PubChem (CID 3618868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).