2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride

C14H20BrClN2O2S — CID 13229215

IUPAC2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride
SMILESCCN(CC)CCS/C(=N\O)C(=O)c1ccc(Br)cc1.Cl
InChIInChI=1S/C14H19BrN2O2S.ClH/c1-3-17(4-2)9-10-20-14(16-19)13(18)11-5-7-12(15)8-6-11;/h5-8,19H,3-4,9-10H2,1-2H3;1H/b16-14-;
InChIKeyFSTRYCCCSBTXGU-ULQCMBKMSA-N
MW395.75 g/mol
LogP3.92
Rot. Bonds7

About 2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride

2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride (PubChem CID 13229215) has the molecular formula C14H20BrClN2O2S and a molecular weight of 395.75 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride
PubChem CID13229215
Molecular FormulaC14H20BrClN2O2S
Molecular Weight395.75 g/mol
Exact Mass394.01
IUPAC Name2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride
SMILESCCN(CC)CCS/C(=N\O)C(=O)c1ccc(Br)cc1.Cl
InChIInChI=1S/C14H19BrN2O2S.ClH/c1-3-17(4-2)9-10-20-14(16-19)13(18)11-5-7-12(15)8-6-11;/h5-8,19H,3-4,9-10H2,1-2H3;1H/b16-14-;
InChIKeyFSTRYCCCSBTXGU-ULQCMBKMSA-N
XLogP3.92
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.75
LogP ≤ 53.92
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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Related Compounds

2-(4-Bromophenyl)-2-oxoethyl diethyldithiocarbamate
CID 2290111
2-(diethylamino)ethyl (1Z)-N-hydroxy-2-oxo-2-phenylethanimidothioate;hydrochloride
CID 13229205
propyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate
CID 23274447
2-(dimethylamino)ethyl (1Z)-2-(4-fluorophenyl)-N-hydroxy-2-oxoethanimidothioate
CID 23274920
2-[(Z)-N-hydroxy-C-(4-methylbenzoyl)carbonimidoyl]sulfanylethyl-trimethylazanium chloride
CID 23275559
2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium chloride
CID 23275569
2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide
CID 23275616
diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride
CID 23276052
2-(diethylamino)ethyl (1Z)-2-(4-fluorophenyl)-N-hydroxy-2-oxoethanimidothioate
CID 44291728
3-(dimethylamino)propyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;oxalic acid
CID 44292010
2-(diethylamino)ethyl (1E)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride
CID 45259411
2-(dimethylamino)ethyl (1Z)-N-hydroxy-2-(4-methylphenyl)-2-oxoethanimidothioate;hydrochloride
CID 45260148

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride (CID 13229215) is 2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride is CCN(CC)CCS/C(=N\O)C(=O)c1ccc(Br)cc1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride?
The InChIKey is FSTRYCCCSBTXGU-ULQCMBKMSA-N. The full InChI is InChI=1S/C14H19BrN2O2S.ClH/c1-3-17(4-2)9-10-20-14(16-19)13(18)11-5-7-12(15)8-6-11;/h5-8,19H,3-4,9-10H2,1-2H3;1H/b16-14-;.
What are the key properties of 2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride?
2-(diethylamino)ethyl (1Z)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride has a molecular weight of 395.75 g/mol, XLogP of 3.92, 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)-2-(4-bromophenyl)-N-hydroxy-2-oxoethanimidothioate;hydrochloride is sourced from PubChem (CID 13229215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).