2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione

C11H12N4S — CID 115279072

IUPAC2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione
SMILESCCc1ccc(-c2nc(=S)nc(N)[nH]2)cc1
InChIInChI=1S/C11H12N4S/c1-2-7-3-5-8(6-4-7)9-13-10(12)15-11(16)14-9/h3-6H,2H2,1H3,(H3,12,13,14,15,16)
InChIKeyJNNICIDBCURRGS-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.35
Rot. Bonds2

About 2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione

2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione (PubChem CID 115279072) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione
PubChem CID115279072
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione
SMILESCCc1ccc(-c2nc(=S)nc(N)[nH]2)cc1
InChIInChI=1S/C11H12N4S/c1-2-7-3-5-8(6-4-7)9-13-10(12)15-11(16)14-9/h3-6H,2H2,1H3,(H3,12,13,14,15,16)
InChIKeyJNNICIDBCURRGS-UHFFFAOYSA-N
XLogP2.35
TPSA67.59 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 ≤ 52.35
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 2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione (CID 115279072) is 2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione is CCc1ccc(-c2nc(=S)nc(N)[nH]2)cc1.
What is the InChIKey of 2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione?
The InChIKey is JNNICIDBCURRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-2-7-3-5-8(6-4-7)9-13-10(12)15-11(16)14-9/h3-6H,2H2,1H3,(H3,12,13,14,15,16).
What are the key properties of 2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione?
2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione has a molecular weight of 232.31 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 115279072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).