6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione

C17H17N3OS — CID 2134226

IUPAC6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione
SMILESCOc1ccc(C2=NCN(c3ccc(C)cc3)C(=S)N2)cc1
InChIInChI=1S/C17H17N3OS/c1-12-3-7-14(8-4-12)20-11-18-16(19-17(20)22)13-5-9-15(21-2)10-6-13/h3-10H,11H2,1-2H3,(H,18,19,22)
InChIKeyLRCGMNONHUFSSM-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.10
Rot. Bonds3

About 6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione

6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione (PubChem CID 2134226) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione
PubChem CID2134226
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione
SMILESCOc1ccc(C2=NCN(c3ccc(C)cc3)C(=S)N2)cc1
InChIInChI=1S/C17H17N3OS/c1-12-3-7-14(8-4-12)20-11-18-16(19-17(20)22)13-5-9-15(21-2)10-6-13/h3-10H,11H2,1-2H3,(H,18,19,22)
InChIKeyLRCGMNONHUFSSM-UHFFFAOYSA-N
XLogP3.10
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
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 6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione?
The IUPAC name of 6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione (CID 2134226) is 6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione?
The canonical SMILES for 6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione is COc1ccc(C2=NCN(c3ccc(C)cc3)C(=S)N2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione?
The InChIKey is LRCGMNONHUFSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12-3-7-14(8-4-12)20-11-18-16(19-17(20)22)13-5-9-15(21-2)10-6-13/h3-10H,11H2,1-2H3,(H,18,19,22).
What are the key properties of 6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione?
6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione has a molecular weight of 311.41 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydro-1,3,5-triazine-2-thione is sourced from PubChem (CID 2134226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).