N-[(E)-benzylideneamino]morpholine-4-carbothioamide

C12H15N3OS — CID 6873170

IUPACN-[(E)-benzylideneamino]morpholine-4-carbothioamide
SMILESS=C(N/N=C/c1ccccc1)N1CCOCC1
InChIInChI=1S/C12H15N3OS/c17-12(15-6-8-16-9-7-15)14-13-10-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,17)/b13-10+
InChIKeyJTDXEDKSUCAFEG-JLHYYAGUSA-N
MW249.34 g/mol
LogP1.23
Rot. Bonds2

About N-[(E)-benzylideneamino]morpholine-4-carbothioamide

N-[(E)-benzylideneamino]morpholine-4-carbothioamide (PubChem CID 6873170) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]morpholine-4-carbothioamide
PubChem CID6873170
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC NameN-[(E)-benzylideneamino]morpholine-4-carbothioamide
SMILESS=C(N/N=C/c1ccccc1)N1CCOCC1
InChIInChI=1S/C12H15N3OS/c17-12(15-6-8-16-9-7-15)14-13-10-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,17)/b13-10+
InChIKeyJTDXEDKSUCAFEG-JLHYYAGUSA-N
XLogP1.23
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(E)-benzylideneamino]morpholine-4-carbothioamide?
The IUPAC name of N-[(E)-benzylideneamino]morpholine-4-carbothioamide (CID 6873170) is N-[(E)-benzylideneamino]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(E)-benzylideneamino]morpholine-4-carbothioamide?
The canonical SMILES for N-[(E)-benzylideneamino]morpholine-4-carbothioamide is S=C(N/N=C/c1ccccc1)N1CCOCC1.
What is the InChIKey of N-[(E)-benzylideneamino]morpholine-4-carbothioamide?
The InChIKey is JTDXEDKSUCAFEG-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H15N3OS/c17-12(15-6-8-16-9-7-15)14-13-10-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,17)/b13-10+.
What are the key properties of N-[(E)-benzylideneamino]morpholine-4-carbothioamide?
N-[(E)-benzylideneamino]morpholine-4-carbothioamide has a molecular weight of 249.34 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]morpholine-4-carbothioamide is sourced from PubChem (CID 6873170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).