2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride

C14H21ClN2O2S — CID 13229205

IUPAC2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride
SMILESCCN(CC)CCS/C(=N\O)C(=O)c1ccccc1.Cl
InChIInChI=1S/C14H20N2O2S.ClH/c1-3-16(4-2)10-11-19-14(15-18)13(17)12-8-6-5-7-9-12;/h5-9,18H,3-4,10-11H2,1-2H3;1H/b15-14-;
InChIKeyFRQWRZAYQKXDJB-BGWNKZQTSA-N
MW316.85 g/mol
LogP3.15
Rot. Bonds7

About 2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride

2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride (PubChem CID 13229205) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride
PubChem CID13229205
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride
SMILESCCN(CC)CCS/C(=N\O)C(=O)c1ccccc1.Cl
InChIInChI=1S/C14H20N2O2S.ClH/c1-3-16(4-2)10-11-19-14(15-18)13(17)12-8-6-5-7-9-12;/h5-9,18H,3-4,10-11H2,1-2H3;1H/b15-14-;
InChIKeyFRQWRZAYQKXDJB-BGWNKZQTSA-N
XLogP3.15
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride (CID 13229205) is 2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride is CCN(CC)CCS/C(=N\O)C(=O)c1ccccc1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride?
The InChIKey is FRQWRZAYQKXDJB-BGWNKZQTSA-N. The full InChI is InChI=1S/C14H20N2O2S.ClH/c1-3-16(4-2)10-11-19-14(15-18)13(17)12-8-6-5-7-9-12;/h5-9,18H,3-4,10-11H2,1-2H3;1H/b15-14-;.
What are the key properties of 2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride?
2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride has a molecular weight of 316.85 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride is sourced from PubChem (CID 13229205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).