3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol

C19H17NOS — CID 4682704

IUPAC3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol
SMILESCc1ccc(/N=C/c2cc(-c3ccccc3)sc2O)c(C)c1
InChIInChI=1S/C19H17NOS/c1-13-8-9-17(14(2)10-13)20-12-16-11-18(22-19(16)21)15-6-4-3-5-7-15/h3-12,21H,1-2H3/b20-12+
InChIKeyRALFGKPWQBXEKK-UDWIEESQSA-N
MW307.42 g/mol
LogP5.49
Rot. Bonds3

About 3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol

3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol (PubChem CID 4682704) has the molecular formula C19H17NOS and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol
PubChem CID4682704
Molecular FormulaC19H17NOS
Molecular Weight307.42 g/mol
Exact Mass307.10
IUPAC Name3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol
SMILESCc1ccc(/N=C/c2cc(-c3ccccc3)sc2O)c(C)c1
InChIInChI=1S/C19H17NOS/c1-13-8-9-17(14(2)10-13)20-12-16-11-18(22-19(16)21)15-6-4-3-5-7-15/h3-12,21H,1-2H3/b20-12+
InChIKeyRALFGKPWQBXEKK-UDWIEESQSA-N
XLogP5.49
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.42
LogP ≤ 55.49
H-Bond Donors ≤ 51
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 3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol?
The IUPAC name of 3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol (CID 4682704) is 3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol?
The canonical SMILES for 3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol is Cc1ccc(/N=C/c2cc(-c3ccccc3)sc2O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol?
The InChIKey is RALFGKPWQBXEKK-UDWIEESQSA-N. The full InChI is InChI=1S/C19H17NOS/c1-13-8-9-17(14(2)10-13)20-12-16-11-18(22-19(16)21)15-6-4-3-5-7-15/h3-12,21H,1-2H3/b20-12+.
What are the key properties of 3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol?
3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol has a molecular weight of 307.42 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)iminomethyl]-5-phenylthiophen-2-ol is sourced from PubChem (CID 4682704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).