2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione

C12H13N3O2S — CID 106519900

IUPAC2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
SMILESCCOc1cccc(-c2nc(=S)nc(OC)[nH]2)c1
InChIInChI=1S/C12H13N3O2S/c1-3-17-9-6-4-5-8(7-9)10-13-11(16-2)15-12(18)14-10/h4-7H,3H2,1-2H3,(H,13,14,15,18)
InChIKeyIKUOGOMFLMOEHV-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.61
Rot. Bonds4

About 2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione

2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione (PubChem CID 106519900) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
PubChem CID106519900
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
SMILESCCOc1cccc(-c2nc(=S)nc(OC)[nH]2)c1
InChIInChI=1S/C12H13N3O2S/c1-3-17-9-6-4-5-8(7-9)10-13-11(16-2)15-12(18)14-10/h4-7H,3H2,1-2H3,(H,13,14,15,18)
InChIKeyIKUOGOMFLMOEHV-UHFFFAOYSA-N
XLogP2.61
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione (CID 106519900) is 2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione is CCOc1cccc(-c2nc(=S)nc(OC)[nH]2)c1.
What is the InChIKey of 2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The InChIKey is IKUOGOMFLMOEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-3-17-9-6-4-5-8(7-9)10-13-11(16-2)15-12(18)14-10/h4-7H,3H2,1-2H3,(H,13,14,15,18).
What are the key properties of 2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione has a molecular weight of 263.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 106519900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).