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

C11H16N6O2S — CID 10266576

IUPACN-[(E)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide
SMILESCOc1cncc(/C(N)=N\NC(=S)N2CCOCC2)n1
InChIInChI=1S/C11H16N6O2S/c1-18-9-7-13-6-8(14-9)10(12)15-16-11(20)17-2-4-19-5-3-17/h6-7H,2-5H2,1H3,(H2,12,15)(H,16,20)
InChIKeyADQXTNMMCJHFOT-UHFFFAOYSA-N
MW296.36 g/mol
LogP-0.69
Rot. Bonds3

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

N-[(E)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide (PubChem CID 10266576) has the molecular formula C11H16N6O2S and a molecular weight of 296.36 g/mol. Its IUPAC name is N-[(E)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(E)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide
PubChem CID10266576
Molecular FormulaC11H16N6O2S
Molecular Weight296.36 g/mol
Exact Mass296.11
IUPAC NameN-[(E)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide
SMILESCOc1cncc(/C(N)=N\NC(=S)N2CCOCC2)n1
InChIInChI=1S/C11H16N6O2S/c1-18-9-7-13-6-8(14-9)10(12)15-16-11(20)17-2-4-19-5-3-17/h6-7H,2-5H2,1H3,(H2,12,15)(H,16,20)
InChIKeyADQXTNMMCJHFOT-UHFFFAOYSA-N
XLogP-0.69
TPSA97.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 5-0.69
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
The IUPAC name of N-[(E)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide (CID 10266576) is N-[(E)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(E)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
The canonical SMILES for N-[(E)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide is COc1cncc(/C(N)=N\NC(=S)N2CCOCC2)n1.
What is the InChIKey of N-[(E)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
The InChIKey is ADQXTNMMCJHFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2S/c1-18-9-7-13-6-8(14-9)10(12)15-16-11(20)17-2-4-19-5-3-17/h6-7H,2-5H2,1H3,(H2,12,15)(H,16,20).
What are the key properties of N-[(E)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide?
N-[(E)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide has a molecular weight of 296.36 g/mol, XLogP of -0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]morpholine-4-carbothioamide is sourced from PubChem (CID 10266576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).