4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile

C17H18N2S — CID 19132791

IUPAC4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile
SMILESCc1sc(/N=C/c2ccc(C(C)C)cc2)c(C#N)c1C
InChIInChI=1S/C17H18N2S/c1-11(2)15-7-5-14(6-8-15)10-19-17-16(9-18)12(3)13(4)20-17/h5-8,10-11H,1-4H3/b19-10+
InChIKeyCGOOPAJRTOIIOV-VXLYETTFSA-N
MW282.41 g/mol
LogP5.11
Rot. Bonds3

About 4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile

4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile (PubChem CID 19132791) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile
PubChem CID19132791
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile
SMILESCc1sc(/N=C/c2ccc(C(C)C)cc2)c(C#N)c1C
InChIInChI=1S/C17H18N2S/c1-11(2)15-7-5-14(6-8-15)10-19-17-16(9-18)12(3)13(4)20-17/h5-8,10-11H,1-4H3/b19-10+
InChIKeyCGOOPAJRTOIIOV-VXLYETTFSA-N
XLogP5.11
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.41
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile?
The IUPAC name of 4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile (CID 19132791) is 4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile.
What is the SMILES notation for 4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile?
The canonical SMILES for 4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile is Cc1sc(/N=C/c2ccc(C(C)C)cc2)c(C#N)c1C.
What is the InChIKey of 4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile?
The InChIKey is CGOOPAJRTOIIOV-VXLYETTFSA-N. The full InChI is InChI=1S/C17H18N2S/c1-11(2)15-7-5-14(6-8-15)10-19-17-16(9-18)12(3)13(4)20-17/h5-8,10-11H,1-4H3/b19-10+.
What are the key properties of 4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile?
4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile has a molecular weight of 282.41 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile is sourced from PubChem (CID 19132791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).