3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide

C13H9I3N2OS — CID 63542381

IUPAC3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1COc1c(I)cc(I)cc1I
InChIInChI=1S/C13H9I3N2OS/c14-8-4-9(15)12(10(16)5-8)19-6-7-2-1-3-18-11(7)13(17)20/h1-5H,6H2,(H2,17,20)
InChIKeyZNKKQIQHOZPGID-UHFFFAOYSA-N
MW622.01 g/mol
LogP4.11
Rot. Bonds4

About 3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide

3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide (PubChem CID 63542381) has the molecular formula C13H9I3N2OS and a molecular weight of 622.01 g/mol. Its IUPAC name is 3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide
PubChem CID63542381
Molecular FormulaC13H9I3N2OS
Molecular Weight622.01 g/mol
Exact Mass621.76
IUPAC Name3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1COc1c(I)cc(I)cc1I
InChIInChI=1S/C13H9I3N2OS/c14-8-4-9(15)12(10(16)5-8)19-6-7-2-1-3-18-11(7)13(17)20/h1-5H,6H2,(H2,17,20)
InChIKeyZNKKQIQHOZPGID-UHFFFAOYSA-N
XLogP4.11
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.01
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide (CID 63542381) is 3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide is NC(=S)c1ncccc1COc1c(I)cc(I)cc1I.
What is the InChIKey of 3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide?
The InChIKey is ZNKKQIQHOZPGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9I3N2OS/c14-8-4-9(15)12(10(16)5-8)19-6-7-2-1-3-18-11(7)13(17)20/h1-5H,6H2,(H2,17,20).
What are the key properties of 3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide?
3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide has a molecular weight of 622.01 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63542381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).