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Ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride

C15H18ClN3O3S — CID 155586262

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride
SMILESCCOC(=O)Nc1cc(Oc2ccc(N)c(SC)c2)ccn1.Cl
InChIInChI=1S/C15H17N3O3S.ClH/c1-3-20-15(19)18-14-9-11(6-7-17-14)21-10-4-5-12(16)13(8-10)22-2;/h4-9H,3,16H2,1-2H3,(H,17,18,19);1H
InChIKeyHZOBIFLJTZUAGG-UHFFFAOYSA-N
MW355.85 g/mol
LogP4.17
Rot. Bonds5

About Ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride

Ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride (PubChem CID 155586262) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride.

Molecular Properties

Compound NameEthyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride
PubChem CID155586262
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Nameethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride
SMILESCCOC(=O)Nc1cc(Oc2ccc(N)c(SC)c2)ccn1.Cl
InChIInChI=1S/C15H17N3O3S.ClH/c1-3-20-15(19)18-14-9-11(6-7-17-14)21-10-4-5-12(16)13(8-10)22-2;/h4-9H,3,16H2,1-2H3,(H,17,18,19);1H
InChIKeyHZOBIFLJTZUAGG-UHFFFAOYSA-N
XLogP4.17
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride?
The IUPAC name of Ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride (CID 155586262) is ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride.
What is the SMILES notation for Ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride?
The canonical SMILES for Ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride is CCOC(=O)Nc1cc(Oc2ccc(N)c(SC)c2)ccn1.Cl.
What is the InChIKey of Ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride?
The InChIKey is HZOBIFLJTZUAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S.ClH/c1-3-20-15(19)18-14-9-11(6-7-17-14)21-10-4-5-12(16)13(8-10)22-2;/h4-9H,3,16H2,1-2H3,(H,17,18,19);1H.
What are the key properties of Ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride?
Ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride has a molecular weight of 355.85 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride is sourced from PubChem (CID 155586262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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