[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate

C21H20N2O2S — CID 3750713

IUPAC[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate
SMILESCc1ccc(Sc2ncccc2COC(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C21H20N2O2S/c1-15-9-11-18(12-10-15)26-20-17(7-5-13-22-20)14-25-21(24)23-19-8-4-3-6-16(19)2/h3-13H,14H2,1-2H3,(H,23,24)
InChIKeyOEYDJZHNQNTOCC-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.60
Rot. Bonds5

About [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate

[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate (PubChem CID 3750713) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate
PubChem CID3750713
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate
SMILESCc1ccc(Sc2ncccc2COC(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C21H20N2O2S/c1-15-9-11-18(12-10-15)26-20-17(7-5-13-22-20)14-25-21(24)23-19-8-4-3-6-16(19)2/h3-13H,14H2,1-2H3,(H,23,24)
InChIKeyOEYDJZHNQNTOCC-UHFFFAOYSA-N
XLogP5.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate?
The IUPAC name of [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate (CID 3750713) is [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate.
What is the SMILES notation for [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate?
The canonical SMILES for [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate is Cc1ccc(Sc2ncccc2COC(=O)Nc2ccccc2C)cc1.
What is the InChIKey of [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate?
The InChIKey is OEYDJZHNQNTOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-15-9-11-18(12-10-15)26-20-17(7-5-13-22-20)14-25-21(24)23-19-8-4-3-6-16(19)2/h3-13H,14H2,1-2H3,(H,23,24).
What are the key properties of [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate?
[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate has a molecular weight of 364.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate is sourced from PubChem (CID 3750713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).