2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate

C15H20N4O2S — CID 135789913

IUPAC2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate
SMILESCCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C15H20N4O2S/c1-3-19(4-2)10-11-22-15(17-20)14-16-13(18-21-14)12-8-6-5-7-9-12/h5-9,20H,3-4,10-11H2,1-2H3/b17-15-
InChIKeyQZIXJLSOJNMYMO-ICFOKQHNSA-N
MW320.42 g/mol
LogP2.95
Rot. Bonds7

About 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate

2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate (PubChem CID 135789913) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate.

Molecular Properties

Compound Name2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate
PubChem CID135789913
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate
SMILESCCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C15H20N4O2S/c1-3-19(4-2)10-11-22-15(17-20)14-16-13(18-21-14)12-8-6-5-7-9-12/h5-9,20H,3-4,10-11H2,1-2H3/b17-15-
InChIKeyQZIXJLSOJNMYMO-ICFOKQHNSA-N
XLogP2.95
TPSA74.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Oxolamine
CID 13738
Phenylmethyloxadiazole
CID 98806
3-(4-Methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 894206
5-{[(4-Methylphenyl)sulfanyl]methyl}-3-phenyl-1,2,4-oxadiazole
CID 974709
5-{1-[(4-Methylphenyl)thio]ethyl}-3-phenyl-1,2,4-oxadiazole
CID 2977853
2-[(3-Phenyl-1,2,4-oxadiazol-5-YL)sulfanyl]-1-(piperidin-1-YL)ethan-1-one
CID 15987644
1-({[3-(4-Isopropylphenyl)-1,2,4-oxadiazol-5-yl]thio}acetyl)-4-methylpiperidine
CID 16024868
Propanoic acid, 3-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-, ethyl ester
CID 3046112
Propanoic acid, 3-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-
CID 3046113
Propanoic acid, 2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-, ethyl ester, (+-)-
CID 3046114
Propanoic acid, 2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-, (+-)-
CID 3046115
Propanoic acid, 2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-, 2-(dimethylamino)ethyl ester, monohydrochloride
CID 3046116

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate?
The IUPAC name of 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate (CID 135789913) is 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate.
What is the SMILES notation for 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate?
The canonical SMILES for 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate is CCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1.
What is the InChIKey of 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate?
The InChIKey is QZIXJLSOJNMYMO-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-3-19(4-2)10-11-22-15(17-20)14-16-13(18-21-14)12-8-6-5-7-9-12/h5-9,20H,3-4,10-11H2,1-2H3/b17-15-.
What are the key properties of 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate?
2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate has a molecular weight of 320.42 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-phenyl-1,2,4-oxadiazole-5-carboximidothioate is sourced from PubChem (CID 135789913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).