ethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate

C14H15N3O2S — CID 155908054

IUPACethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate
SMILESCCOC(=O)NNc1ccc(Sc2ccccn2)cc1
InChIInChI=1S/C14H15N3O2S/c1-2-19-14(18)17-16-11-6-8-12(9-7-11)20-13-5-3-4-10-15-13/h3-10,16H,2H2,1H3,(H,17,18)
InChIKeyRBSFDYMARUFCRN-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.31
Rot. Bonds5

About ethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate

ethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate (PubChem CID 155908054) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is ethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate.

Molecular Properties

Compound Nameethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate
PubChem CID155908054
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Nameethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate
SMILESCCOC(=O)NNc1ccc(Sc2ccccn2)cc1
InChIInChI=1S/C14H15N3O2S/c1-2-19-14(18)17-16-11-6-8-12(9-7-11)20-13-5-3-4-10-15-13/h3-10,16H,2H2,1H3,(H,17,18)
InChIKeyRBSFDYMARUFCRN-UHFFFAOYSA-N
XLogP3.31
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate?
The IUPAC name of ethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate (CID 155908054) is ethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate.
What is the SMILES notation for ethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate?
The canonical SMILES for ethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate is CCOC(=O)NNc1ccc(Sc2ccccn2)cc1.
What is the InChIKey of ethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate?
The InChIKey is RBSFDYMARUFCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-2-19-14(18)17-16-11-6-8-12(9-7-11)20-13-5-3-4-10-15-13/h3-10,16H,2H2,1H3,(H,17,18).
What are the key properties of ethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate?
ethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate has a molecular weight of 289.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-pyridin-2-ylsulfanylanilino)carbamate is sourced from PubChem (CID 155908054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).