6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione

C14H10BrN5S2 — CID 58352165

IUPAC6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione
SMILESCc1cc(-c2nc(=S)[nH]c(=S)[nH]2)ccc1-c1ncc(Br)cn1
InChIInChI=1S/C14H10BrN5S2/c1-7-4-8(11-18-13(21)20-14(22)19-11)2-3-10(7)12-16-5-9(15)6-17-12/h2-6H,1H3,(H2,18,19,20,21,22)
InChIKeyVTZHYGFKCGIQEP-UHFFFAOYSA-N
MW392.31 g/mol
LogP4.39
Rot. Bonds2

About 6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione

6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione (PubChem CID 58352165) has the molecular formula C14H10BrN5S2 and a molecular weight of 392.31 g/mol. Its IUPAC name is 6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione
PubChem CID58352165
Molecular FormulaC14H10BrN5S2
Molecular Weight392.31 g/mol
Exact Mass390.96
IUPAC Name6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione
SMILESCc1cc(-c2nc(=S)[nH]c(=S)[nH]2)ccc1-c1ncc(Br)cn1
InChIInChI=1S/C14H10BrN5S2/c1-7-4-8(11-18-13(21)20-14(22)19-11)2-3-10(7)12-16-5-9(15)6-17-12/h2-6H,1H3,(H2,18,19,20,21,22)
InChIKeyVTZHYGFKCGIQEP-UHFFFAOYSA-N
XLogP4.39
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 54.39
H-Bond Donors ≤ 52
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 6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione (CID 58352165) is 6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione is Cc1cc(-c2nc(=S)[nH]c(=S)[nH]2)ccc1-c1ncc(Br)cn1.
What is the InChIKey of 6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is VTZHYGFKCGIQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5S2/c1-7-4-8(11-18-13(21)20-14(22)19-11)2-3-10(7)12-16-5-9(15)6-17-12/h2-6H,1H3,(H2,18,19,20,21,22).
What are the key properties of 6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione?
6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 392.31 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 58352165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).