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

C17H20N2O2S — CID 3750711

IUPAC[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-propylcarbamate
SMILESCCCNC(=O)OCc1cccnc1Sc1ccc(C)cc1
InChIInChI=1S/C17H20N2O2S/c1-3-10-19-17(20)21-12-14-5-4-11-18-16(14)22-15-8-6-13(2)7-9-15/h4-9,11H,3,10,12H2,1-2H3,(H,19,20)
InChIKeyHAJZSXHSZVRRKM-UHFFFAOYSA-N
MW316.43 g/mol
LogP4.18
Rot. Bonds6

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

[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-propylcarbamate (PubChem CID 3750711) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-propylcarbamate.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-propylcarbamate
PubChem CID3750711
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-propylcarbamate
SMILESCCCNC(=O)OCc1cccnc1Sc1ccc(C)cc1
InChIInChI=1S/C17H20N2O2S/c1-3-10-19-17(20)21-12-14-5-4-11-18-16(14)22-15-8-6-13(2)7-9-15/h4-9,11H,3,10,12H2,1-2H3,(H,19,20)
InChIKeyHAJZSXHSZVRRKM-UHFFFAOYSA-N
XLogP4.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.18
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-propylcarbamate?
The IUPAC name of [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-propylcarbamate (CID 3750711) is [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-propylcarbamate.
What is the SMILES notation for [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-propylcarbamate?
The canonical SMILES for [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-propylcarbamate is CCCNC(=O)OCc1cccnc1Sc1ccc(C)cc1.
What is the InChIKey of [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-propylcarbamate?
The InChIKey is HAJZSXHSZVRRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-3-10-19-17(20)21-12-14-5-4-11-18-16(14)22-15-8-6-13(2)7-9-15/h4-9,11H,3,10,12H2,1-2H3,(H,19,20).
What are the key properties of [2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-propylcarbamate?
[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl N-propylcarbamate has a molecular weight of 316.43 g/mol, XLogP of 4.18, 6 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-propylcarbamate is sourced from PubChem (CID 3750711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).