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

C14H21N7O2S — CID 11198928

IUPACN-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide
SMILESN/C(=N/NC(=S)N1CCOCC1)c1cncc(N2CCOCC2)n1
InChIInChI=1S/C14H21N7O2S/c15-13(18-19-14(24)21-3-7-23-8-4-21)11-9-16-10-12(17-11)20-1-5-22-6-2-20/h9-10H,1-8H2,(H2,15,18)(H,19,24)
InChIKeyUZJRFZCAXUVUPU-UHFFFAOYSA-N
MW351.44 g/mol
LogP-0.86
Rot. Bonds3

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

N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide (PubChem CID 11198928) has the molecular formula C14H21N7O2S and a molecular weight of 351.44 g/mol. Its IUPAC name is N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide
PubChem CID11198928
Molecular FormulaC14H21N7O2S
Molecular Weight351.44 g/mol
Exact Mass351.15
IUPAC NameN-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide
SMILESN/C(=N/NC(=S)N1CCOCC1)c1cncc(N2CCOCC2)n1
InChIInChI=1S/C14H21N7O2S/c15-13(18-19-14(24)21-3-7-23-8-4-21)11-9-16-10-12(17-11)20-1-5-22-6-2-20/h9-10H,1-8H2,(H2,15,18)(H,19,24)
InChIKeyUZJRFZCAXUVUPU-UHFFFAOYSA-N
XLogP-0.86
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
The IUPAC name of N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide (CID 11198928) is N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
The canonical SMILES for N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide is N/C(=N/NC(=S)N1CCOCC1)c1cncc(N2CCOCC2)n1.
What is the InChIKey of N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
The InChIKey is UZJRFZCAXUVUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2S/c15-13(18-19-14(24)21-3-7-23-8-4-21)11-9-16-10-12(17-11)20-1-5-22-6-2-20/h9-10H,1-8H2,(H2,15,18)(H,19,24).
What are the key properties of N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide has a molecular weight of 351.44 g/mol, XLogP of -0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide is sourced from PubChem (CID 11198928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).