[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2,6-dimethylphenyl)carbamate

C22H22N2O2S — CID 3750709

IUPAC[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2,6-dimethylphenyl)carbamate
SMILESCc1ccc(Sc2ncccc2COC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C22H22N2O2S/c1-15-9-11-19(12-10-15)27-21-18(8-5-13-23-21)14-26-22(25)24-20-16(2)6-4-7-17(20)3/h4-13H,14H2,1-3H3,(H,24,25)
InChIKeyINEQJQXRHILBCI-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.91
Rot. Bonds5

About [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2,6-dimethylphenyl)carbamate

[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2,6-dimethylphenyl)carbamate (PubChem CID 3750709) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2,6-dimethylphenyl)carbamate
PubChem CID3750709
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2,6-dimethylphenyl)carbamate
SMILESCc1ccc(Sc2ncccc2COC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C22H22N2O2S/c1-15-9-11-19(12-10-15)27-21-18(8-5-13-23-21)14-26-22(25)24-20-16(2)6-4-7-17(20)3/h4-13H,14H2,1-3H3,(H,24,25)
InChIKeyINEQJQXRHILBCI-UHFFFAOYSA-N
XLogP5.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.91
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-(2,6-dimethylphenyl)carbamate?
The IUPAC name of [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2,6-dimethylphenyl)carbamate (CID 3750709) is [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2,6-dimethylphenyl)carbamate.
What is the SMILES notation for [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2,6-dimethylphenyl)carbamate?
The canonical SMILES for [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2,6-dimethylphenyl)carbamate is Cc1ccc(Sc2ncccc2COC(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2,6-dimethylphenyl)carbamate?
The InChIKey is INEQJQXRHILBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15-9-11-19(12-10-15)27-21-18(8-5-13-23-21)14-26-22(25)24-20-16(2)6-4-7-17(20)3/h4-13H,14H2,1-3H3,(H,24,25).
What are the key properties of [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2,6-dimethylphenyl)carbamate?
[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-(2,6-dimethylphenyl)carbamate has a molecular weight of 378.50 g/mol, XLogP of 5.91, 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-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 3750709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).