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

C10H9BrN4S — CID 83240894

IUPAC2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione
SMILESCc1ccc(-c2nc(=S)nc(N)[nH]2)c(Br)c1
InChIInChI=1S/C10H9BrN4S/c1-5-2-3-6(7(11)4-5)8-13-9(12)15-10(16)14-8/h2-4H,1H3,(H3,12,13,14,15,16)
InChIKeyYYFQZOSCLGYMEG-UHFFFAOYSA-N
MW297.18 g/mol
LogP2.85
Rot. Bonds1

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

2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione (PubChem CID 83240894) has the molecular formula C10H9BrN4S and a molecular weight of 297.18 g/mol. Its IUPAC name is 2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione
PubChem CID83240894
Molecular FormulaC10H9BrN4S
Molecular Weight297.18 g/mol
Exact Mass295.97
IUPAC Name2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione
SMILESCc1ccc(-c2nc(=S)nc(N)[nH]2)c(Br)c1
InChIInChI=1S/C10H9BrN4S/c1-5-2-3-6(7(11)4-5)8-13-9(12)15-10(16)14-8/h2-4H,1H3,(H3,12,13,14,15,16)
InChIKeyYYFQZOSCLGYMEG-UHFFFAOYSA-N
XLogP2.85
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 52.85
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-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione (CID 83240894) is 2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione is Cc1ccc(-c2nc(=S)nc(N)[nH]2)c(Br)c1.
What is the InChIKey of 2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione?
The InChIKey is YYFQZOSCLGYMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4S/c1-5-2-3-6(7(11)4-5)8-13-9(12)15-10(16)14-8/h2-4H,1H3,(H3,12,13,14,15,16).
What are the key properties of 2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione?
2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione has a molecular weight of 297.18 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-bromo-4-methylphenyl)-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 83240894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).