N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide

C17H20N6O2S — CID 10429363

IUPACN-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide
SMILESN/C(=N/NC(=S)N1CCOCC1)c1cncc(OCc2ccccc2)n1
InChIInChI=1S/C17H20N6O2S/c18-16(21-22-17(26)23-6-8-24-9-7-23)14-10-19-11-15(20-14)25-12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H2,18,21)(H,22,26)
InChIKeyVKKMXWSLGLAEDC-UHFFFAOYSA-N
MW372.45 g/mol
LogP0.88
Rot. Bonds5

About N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide

N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide (PubChem CID 10429363) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide
PubChem CID10429363
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC NameN-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide
SMILESN/C(=N/NC(=S)N1CCOCC1)c1cncc(OCc2ccccc2)n1
InChIInChI=1S/C17H20N6O2S/c18-16(21-22-17(26)23-6-8-24-9-7-23)14-10-19-11-15(20-14)25-12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H2,18,21)(H,22,26)
InChIKeyVKKMXWSLGLAEDC-UHFFFAOYSA-N
XLogP0.88
TPSA97.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide
CID 10452621
N-[(Z)-[amino-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methylidene]amino]piperidine-1-carbothioamide
CID 170856273
N-[(E)-1-quinoxalin-2-ylethylideneamino]morpholine-4-carbothioamide
CID 43835790
N'-[(2-phenylmethoxy-4-pyridinyl)methyl]morpholine-4-carboximidamide
CID 75467048
N-[(E)-benzylideneamino]morpholine-4-carbothioamide
CID 6873170
2-(2-aminophenyl)-2-(morpholine-4-carbothioylhydrazinylidene)acetic acid
CID 4583927
(3-methyl-4-phenylmethoxyquinolin-2-yl)methyl morpholine-4-carboxylate
CID 59527580
N'-[(3-phenylmethoxyphenyl)methyl]morpholine-4-carboximidamide
CID 111047716
N'-[(2-phenylmethoxyphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111073092
[5-(benzylamino)-2-pyridinyl]-morpholin-4-ylmethanone
CID 109184568
N'-[[4-(phenylmethoxymethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111053620
N-phenylmorpholine-4-carbothioamide
CID 139054920

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
The IUPAC name of N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide (CID 10429363) is N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
The canonical SMILES for N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide is N/C(=N/NC(=S)N1CCOCC1)c1cncc(OCc2ccccc2)n1.
What is the InChIKey of N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
The InChIKey is VKKMXWSLGLAEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c18-16(21-22-17(26)23-6-8-24-9-7-23)14-10-19-11-15(20-14)25-12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H2,18,21)(H,22,26).
What are the key properties of N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide has a molecular weight of 372.45 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide is sourced from PubChem (CID 10429363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).