5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione

C11H12N4S — CID 2134065

IUPAC5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione
SMILESCc1ccc(Nc2cn[nH]c(=S)n2)c(C)c1
InChIInChI=1S/C11H12N4S/c1-7-3-4-9(8(2)5-7)13-10-6-12-15-11(16)14-10/h3-6H,1-2H3,(H2,13,14,15,16)
InChIKeyJQAXURLUAHEBKY-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.89
Rot. Bonds2

About 5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione

5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione (PubChem CID 2134065) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione
PubChem CID2134065
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione
SMILESCc1ccc(Nc2cn[nH]c(=S)n2)c(C)c1
InChIInChI=1S/C11H12N4S/c1-7-3-4-9(8(2)5-7)13-10-6-12-15-11(16)14-10/h3-6H,1-2H3,(H2,13,14,15,16)
InChIKeyJQAXURLUAHEBKY-UHFFFAOYSA-N
XLogP2.89
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione (CID 2134065) is 5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione is Cc1ccc(Nc2cn[nH]c(=S)n2)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione?
The InChIKey is JQAXURLUAHEBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-7-3-4-9(8(2)5-7)13-10-6-12-15-11(16)14-10/h3-6H,1-2H3,(H2,13,14,15,16).
What are the key properties of 5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione?
5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione has a molecular weight of 232.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylanilino)-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 2134065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).