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

C12H13N3O3S — CID 106521207

IUPAC2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
SMILESCOc1nc(=S)nc(-c2cccc(OC)c2OC)[nH]1
InChIInChI=1S/C12H13N3O3S/c1-16-8-6-4-5-7(9(8)17-2)10-13-11(18-3)15-12(19)14-10/h4-6H,1-3H3,(H,13,14,15,19)
InChIKeyQJUIFVYYVAIBAJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.23
Rot. Bonds4

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

2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione (PubChem CID 106521207) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
PubChem CID106521207
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
SMILESCOc1nc(=S)nc(-c2cccc(OC)c2OC)[nH]1
InChIInChI=1S/C12H13N3O3S/c1-16-8-6-4-5-7(9(8)17-2)10-13-11(18-3)15-12(19)14-10/h4-6H,1-3H3,(H,13,14,15,19)
InChIKeyQJUIFVYYVAIBAJ-UHFFFAOYSA-N
XLogP2.23
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione (CID 106521207) is 2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione is COc1nc(=S)nc(-c2cccc(OC)c2OC)[nH]1.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The InChIKey is QJUIFVYYVAIBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-16-8-6-4-5-7(9(8)17-2)10-13-11(18-3)15-12(19)14-10/h4-6H,1-3H3,(H,13,14,15,19).
What are the key properties of 2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione has a molecular weight of 279.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 106521207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).