2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride

C13H19ClN2O2S — CID 45260148

IUPAC2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride
SMILESCc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1.Cl
InChIInChI=1S/C13H18N2O2S.ClH/c1-10-4-6-11(7-5-10)12(16)13(14-17)18-9-8-15(2)3;/h4-7,17H,8-9H2,1-3H3;1H/b14-13-;
InChIKeyWLNALASULAJMEF-HPWRNOGASA-N
MW302.83 g/mol
LogP2.68
Rot. Bonds5

About 2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride

2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride (PubChem CID 45260148) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride
PubChem CID45260148
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride
SMILESCc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1.Cl
InChIInChI=1S/C13H18N2O2S.ClH/c1-10-4-6-11(7-5-10)12(16)13(14-17)18-9-8-15(2)3;/h4-7,17H,8-9H2,1-3H3;1H/b14-13-;
InChIKeyWLNALASULAJMEF-HPWRNOGASA-N
XLogP2.68
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.68
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'}

Analyze 2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride (CID 45260148) is 2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride is Cc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1.Cl.
What is the InChIKey of 2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride?
The InChIKey is WLNALASULAJMEF-HPWRNOGASA-N. The full InChI is InChI=1S/C13H18N2O2S.ClH/c1-10-4-6-11(7-5-10)12(16)13(14-17)18-9-8-15(2)3;/h4-7,17H,8-9H2,1-3H3;1H/b14-13-;.
What are the key properties of 2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride?
2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride has a molecular weight of 302.83 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride is sourced from PubChem (CID 45260148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).