3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide

C17H18N2OS — CID 6874336

IUPAC3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
SMILESCSc1ccc(/C=N/NC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C17H18N2OS/c1-12-4-7-15(10-13(12)2)17(20)19-18-11-14-5-8-16(21-3)9-6-14/h4-11H,1-3H3,(H,19,20)/b18-11+
InChIKeyVPTOOOICYVDCKK-WOJGMQOQSA-N
MW298.41 g/mol
LogP3.79
Rot. Bonds4

About 3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide

3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide (PubChem CID 6874336) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
PubChem CID6874336
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
SMILESCSc1ccc(/C=N/NC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C17H18N2OS/c1-12-4-7-15(10-13(12)2)17(20)19-18-11-14-5-8-16(21-3)9-6-14/h4-11H,1-3H3,(H,19,20)/b18-11+
InChIKeyVPTOOOICYVDCKK-WOJGMQOQSA-N
XLogP3.79
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide?
The IUPAC name of 3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide (CID 6874336) is 3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide is CSc1ccc(/C=N/NC(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide?
The InChIKey is VPTOOOICYVDCKK-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12-4-7-15(10-13(12)2)17(20)19-18-11-14-5-8-16(21-3)9-6-14/h4-11H,1-3H3,(H,19,20)/b18-11+.
What are the key properties of 3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide?
3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide has a molecular weight of 298.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6874336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).