methyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate

C15H17N3O3S — CID 155908125

IUPACmethyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate
SMILESCOC(=O)NNc1ccc(Sc2ccccn2)c(OC)c1C
InChIInChI=1S/C15H17N3O3S/c1-10-11(17-18-15(19)21-3)7-8-12(14(10)20-2)22-13-6-4-5-9-16-13/h4-9,17H,1-3H3,(H,18,19)
InChIKeyKHYDMOYYBQTXTO-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.23
Rot. Bonds5

About methyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate

methyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate (PubChem CID 155908125) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is methyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate.

Molecular Properties

Compound Namemethyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate
PubChem CID155908125
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Namemethyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate
SMILESCOC(=O)NNc1ccc(Sc2ccccn2)c(OC)c1C
InChIInChI=1S/C15H17N3O3S/c1-10-11(17-18-15(19)21-3)7-8-12(14(10)20-2)22-13-6-4-5-9-16-13/h4-9,17H,1-3H3,(H,18,19)
InChIKeyKHYDMOYYBQTXTO-UHFFFAOYSA-N
XLogP3.23
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate?
The IUPAC name of methyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate (CID 155908125) is methyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate.
What is the SMILES notation for methyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate?
The canonical SMILES for methyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate is COC(=O)NNc1ccc(Sc2ccccn2)c(OC)c1C.
What is the InChIKey of methyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate?
The InChIKey is KHYDMOYYBQTXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10-11(17-18-15(19)21-3)7-8-12(14(10)20-2)22-13-6-4-5-9-16-13/h4-9,17H,1-3H3,(H,18,19).
What are the key properties of methyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate?
methyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate has a molecular weight of 319.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-methoxy-2-methyl-4-pyridin-2-ylsulfanylanilino)carbamate is sourced from PubChem (CID 155908125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).