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

C19H22N4O2S — CID 135789951

IUPAC2-(diethylamino)ethyl (5Z)-N-hydroxy-3-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate
SMILESCCN(CC)CCS/C(=N\O)c1nc(-c2cccc3ccccc23)no1
InChIInChI=1S/C19H22N4O2S/c1-3-23(4-2)12-13-26-19(21-24)18-20-17(22-25-18)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,24H,3-4,12-13H2,1-2H3/b21-19-
InChIKeySIQPHTVCNYKRND-VZCXRCSSSA-N
MW370.48 g/mol
LogP4.10
Rot. Bonds7

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

2-(diethylamino)ethyl (5Z)-N-hydroxy-3-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate (PubChem CID 135789951) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate.

Molecular Properties

Compound Name2-(diethylamino)ethyl (5Z)-N-hydroxy-3-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate
PubChem CID135789951
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name2-(diethylamino)ethyl (5Z)-N-hydroxy-3-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate
SMILESCCN(CC)CCS/C(=N\O)c1nc(-c2cccc3ccccc23)no1
InChIInChI=1S/C19H22N4O2S/c1-3-23(4-2)12-13-26-19(21-24)18-20-17(22-25-18)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,24H,3-4,12-13H2,1-2H3/b21-19-
InChIKeySIQPHTVCNYKRND-VZCXRCSSSA-N
XLogP4.10
TPSA74.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate?
The IUPAC name of 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate (CID 135789951) is 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate.
What is the SMILES notation for 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate?
The canonical SMILES for 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate is CCN(CC)CCS/C(=N\O)c1nc(-c2cccc3ccccc23)no1.
What is the InChIKey of 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate?
The InChIKey is SIQPHTVCNYKRND-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-3-23(4-2)12-13-26-19(21-24)18-20-17(22-25-18)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,24H,3-4,12-13H2,1-2H3/b21-19-.
What are the key properties of 2-(diethylamino)ethyl (5Z)-N-hydroxy-3-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate?
2-(diethylamino)ethyl (5Z)-N-hydroxy-3-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate has a molecular weight of 370.48 g/mol, XLogP of 4.10, 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-naphthalen-1-yl-1,2,4-oxadiazole-5-carboximidothioate is sourced from PubChem (CID 135789951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).