6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione

C8H5IN4S2 — CID 58352138

IUPAC6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione
SMILESS=c1nc(-c2ccc(I)nc2)[nH]c(=S)[nH]1
InChIInChI=1S/C8H5IN4S2/c9-5-2-1-4(3-10-5)6-11-7(14)13-8(15)12-6/h1-3H,(H2,11,12,13,14,15)
InChIKeyCVCDIEGFFCJHCM-UHFFFAOYSA-N
MW348.19 g/mol
LogP2.86
Rot. Bonds1

About 6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione

6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione (PubChem CID 58352138) has the molecular formula C8H5IN4S2 and a molecular weight of 348.19 g/mol. Its IUPAC name is 6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione
PubChem CID58352138
Molecular FormulaC8H5IN4S2
Molecular Weight348.19 g/mol
Exact Mass347.90
IUPAC Name6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione
SMILESS=c1nc(-c2ccc(I)nc2)[nH]c(=S)[nH]1
InChIInChI=1S/C8H5IN4S2/c9-5-2-1-4(3-10-5)6-11-7(14)13-8(15)12-6/h1-3H,(H2,11,12,13,14,15)
InChIKeyCVCDIEGFFCJHCM-UHFFFAOYSA-N
XLogP2.86
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione (CID 58352138) is 6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione is S=c1nc(-c2ccc(I)nc2)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is CVCDIEGFFCJHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IN4S2/c9-5-2-1-4(3-10-5)6-11-7(14)13-8(15)12-6/h1-3H,(H2,11,12,13,14,15).
What are the key properties of 6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione?
6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 348.19 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 58352138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).