2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride

C13H17Cl2N2O2S- — CID 21238819

IUPAC2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride
SMILESO/N=C(/SCCN1CCOCC1)c1cccc(Cl)c1.[Cl-]
InChIInChI=1S/C13H17ClN2O2S.ClH/c14-12-3-1-2-11(10-12)13(15-17)19-9-6-16-4-7-18-8-5-16;/h1-3,10,17H,4-9H2;1H/p-1/b15-13+;
InChIKeyGBHJRIAFAJGVAJ-GVYCEHEKSA-M
MW336.26 g/mol
LogP-0.45
Rot. Bonds4

About 2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride

2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride (PubChem CID 21238819) has the molecular formula C13H17Cl2N2O2S- and a molecular weight of 336.26 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride
PubChem CID21238819
Molecular FormulaC13H17Cl2N2O2S-
Molecular Weight336.26 g/mol
Exact Mass335.04
IUPAC Name2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride
SMILESO/N=C(/SCCN1CCOCC1)c1cccc(Cl)c1.[Cl-]
InChIInChI=1S/C13H17ClN2O2S.ClH/c14-12-3-1-2-11(10-12)13(15-17)19-9-6-16-4-7-18-8-5-16;/h1-3,10,17H,4-9H2;1H/p-1/b15-13+;
InChIKeyGBHJRIAFAJGVAJ-GVYCEHEKSA-M
XLogP-0.45
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 5-0.45
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-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride?
The IUPAC name of 2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride (CID 21238819) is 2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride.
What is the SMILES notation for 2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride?
The canonical SMILES for 2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride is O/N=C(/SCCN1CCOCC1)c1cccc(Cl)c1.[Cl-].
What is the InChIKey of 2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride?
The InChIKey is GBHJRIAFAJGVAJ-GVYCEHEKSA-M. The full InChI is InChI=1S/C13H17ClN2O2S.ClH/c14-12-3-1-2-11(10-12)13(15-17)19-9-6-16-4-7-18-8-5-16;/h1-3,10,17H,4-9H2;1H/p-1/b15-13+;.
What are the key properties of 2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride?
2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride has a molecular weight of 336.26 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride is sourced from PubChem (CID 21238819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).