(2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide

C13H15ClN4O2S — CID 6532729

IUPAC(2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide
SMILESNC(=S)/C(=N/Nc1cccc(Cl)c1)C(=O)N1CCOCC1
InChIInChI=1S/C13H15ClN4O2S/c14-9-2-1-3-10(8-9)16-17-11(12(15)21)13(19)18-4-6-20-7-5-18/h1-3,8,16H,4-7H2,(H2,15,21)/b17-11-
InChIKeyUGFOMOMXNGTRFN-BOPFTXTBSA-N
MW326.81 g/mol
LogP1.25
Rot. Bonds4

About (2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide

(2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide (PubChem CID 6532729) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is (2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide.

Molecular Properties

Compound Name(2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide
PubChem CID6532729
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name(2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide
SMILESNC(=S)/C(=N/Nc1cccc(Cl)c1)C(=O)N1CCOCC1
InChIInChI=1S/C13H15ClN4O2S/c14-9-2-1-3-10(8-9)16-17-11(12(15)21)13(19)18-4-6-20-7-5-18/h1-3,8,16H,4-7H2,(H2,15,21)/b17-11-
InChIKeyUGFOMOMXNGTRFN-BOPFTXTBSA-N
XLogP1.25
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide?
The IUPAC name of (2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide (CID 6532729) is (2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide.
What is the SMILES notation for (2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide?
The canonical SMILES for (2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide is NC(=S)/C(=N/Nc1cccc(Cl)c1)C(=O)N1CCOCC1.
What is the InChIKey of (2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide?
The InChIKey is UGFOMOMXNGTRFN-BOPFTXTBSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c14-9-2-1-3-10(8-9)16-17-11(12(15)21)13(19)18-4-6-20-7-5-18/h1-3,8,16H,4-7H2,(H2,15,21)/b17-11-.
What are the key properties of (2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide?
(2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide has a molecular weight of 326.81 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide is sourced from PubChem (CID 6532729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).