4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione

C14H18N2OS — CID 4309731

IUPAC4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione
SMILESCOc1ccc(NC2=CC(=S)NC(C)(C)C2)cc1
InChIInChI=1S/C14H18N2OS/c1-14(2)9-11(8-13(18)16-14)15-10-4-6-12(17-3)7-5-10/h4-8,15H,9H2,1-3H3,(H,16,18)
InChIKeyGCGPCFLURHPYIY-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.09
Rot. Bonds3

About 4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione

4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione (PubChem CID 4309731) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione.

Molecular Properties

Compound Name4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione
PubChem CID4309731
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione
SMILESCOc1ccc(NC2=CC(=S)NC(C)(C)C2)cc1
InChIInChI=1S/C14H18N2OS/c1-14(2)9-11(8-13(18)16-14)15-10-4-6-12(17-3)7-5-10/h4-8,15H,9H2,1-3H3,(H,16,18)
InChIKeyGCGPCFLURHPYIY-UHFFFAOYSA-N
XLogP3.09
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione?
The IUPAC name of 4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione (CID 4309731) is 4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione.
What is the SMILES notation for 4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione?
The canonical SMILES for 4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione is COc1ccc(NC2=CC(=S)NC(C)(C)C2)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione?
The InChIKey is GCGPCFLURHPYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-14(2)9-11(8-13(18)16-14)15-10-4-6-12(17-3)7-5-10/h4-8,15H,9H2,1-3H3,(H,16,18).
What are the key properties of 4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione?
4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione has a molecular weight of 262.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione is sourced from PubChem (CID 4309731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).