2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine

C20H20N2S — CID 66572225

IUPAC2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine
SMILESNCCSC(c1ccccc1)(c1ccccc1)c1ccncc1
InChIInChI=1S/C20H20N2S/c21-13-16-23-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-11-14-22-15-12-19/h1-12,14-15H,13,16,21H2
InChIKeyORYOHVYTZMPGAJ-UHFFFAOYSA-N
MW320.46 g/mol
LogP4.07
Rot. Bonds6

About 2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine

2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine (PubChem CID 66572225) has the molecular formula C20H20N2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine
PubChem CID66572225
Molecular FormulaC20H20N2S
Molecular Weight320.46 g/mol
Exact Mass320.13
IUPAC Name2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine
SMILESNCCSC(c1ccccc1)(c1ccccc1)c1ccncc1
InChIInChI=1S/C20H20N2S/c21-13-16-23-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-11-14-22-15-12-19/h1-12,14-15H,13,16,21H2
InChIKeyORYOHVYTZMPGAJ-UHFFFAOYSA-N
XLogP4.07
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine?
The IUPAC name of 2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine (CID 66572225) is 2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine.
What is the SMILES notation for 2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine?
The canonical SMILES for 2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine is NCCSC(c1ccccc1)(c1ccccc1)c1ccncc1.
What is the InChIKey of 2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine?
The InChIKey is ORYOHVYTZMPGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S/c21-13-16-23-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-11-14-22-15-12-19/h1-12,14-15H,13,16,21H2.
What are the key properties of 2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine?
2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine has a molecular weight of 320.46 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diphenyl(pyridin-4-yl)methyl]sulfanylethanamine is sourced from PubChem (CID 66572225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).