3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine

C25H20N2S — CID 15678634

IUPAC3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine
SMILESc1cncc(CC2(Cc3cccnc3)c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C25H20N2S/c1-3-11-23-21(9-1)25(15-19-7-5-13-26-17-19,16-20-8-6-14-27-18-20)22-10-2-4-12-24(22)28-23/h1-14,17-18H,15-16H2
InChIKeyJKZXVDYZIMRHTB-UHFFFAOYSA-N
MW380.52 g/mol
LogP5.71
Rot. Bonds4

About 3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine

3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine (PubChem CID 15678634) has the molecular formula C25H20N2S and a molecular weight of 380.52 g/mol. Its IUPAC name is 3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine
PubChem CID15678634
Molecular FormulaC25H20N2S
Molecular Weight380.52 g/mol
Exact Mass380.13
IUPAC Name3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine
SMILESc1cncc(CC2(Cc3cccnc3)c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C25H20N2S/c1-3-11-23-21(9-1)25(15-19-7-5-13-26-17-19,16-20-8-6-14-27-18-20)22-10-2-4-12-24(22)28-23/h1-14,17-18H,15-16H2
InChIKeyJKZXVDYZIMRHTB-UHFFFAOYSA-N
XLogP5.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine?
The IUPAC name of 3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine (CID 15678634) is 3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine.
What is the SMILES notation for 3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine?
The canonical SMILES for 3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine is c1cncc(CC2(Cc3cccnc3)c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine?
The InChIKey is JKZXVDYZIMRHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2S/c1-3-11-23-21(9-1)25(15-19-7-5-13-26-17-19,16-20-8-6-14-27-18-20)22-10-2-4-12-24(22)28-23/h1-14,17-18H,15-16H2.
What are the key properties of 3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine?
3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine has a molecular weight of 380.52 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-(pyridin-3-ylmethyl)thioxanthen-9-yl]methyl]pyridine is sourced from PubChem (CID 15678634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).