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

C20H18N2O2S — CID 3748097

IUPAC[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-phenylcarbamate
SMILESCc1ccc(Sc2ncccc2COC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H18N2O2S/c1-15-9-11-18(12-10-15)25-19-16(6-5-13-21-19)14-24-20(23)22-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,22,23)
InChIKeyPSPQRICALTVYAW-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.29
Rot. Bonds5

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

[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-phenylcarbamate (PubChem CID 3748097) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-phenylcarbamate
PubChem CID3748097
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-phenylcarbamate
SMILESCc1ccc(Sc2ncccc2COC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H18N2O2S/c1-15-9-11-18(12-10-15)25-19-16(6-5-13-21-19)14-24-20(23)22-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,22,23)
InChIKeyPSPQRICALTVYAW-UHFFFAOYSA-N
XLogP5.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.29
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-phenylcarbamate?
The IUPAC name of [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-phenylcarbamate (CID 3748097) is [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-phenylcarbamate.
What is the SMILES notation for [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-phenylcarbamate?
The canonical SMILES for [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-phenylcarbamate is Cc1ccc(Sc2ncccc2COC(=O)Nc2ccccc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-phenylcarbamate?
The InChIKey is PSPQRICALTVYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-15-9-11-18(12-10-15)25-19-16(6-5-13-21-19)14-24-20(23)22-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,22,23).
What are the key properties of [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-phenylcarbamate?
[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-phenylcarbamate has a molecular weight of 350.44 g/mol, XLogP of 5.29, 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-phenylcarbamate is sourced from PubChem (CID 3748097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).