methyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate

C11H16N6OS2 — CID 11186047

IUPACmethyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate
SMILESCSC(=S)N/N=C(/N)c1cncc(N2CCOCC2)n1
InChIInChI=1S/C11H16N6OS2/c1-20-11(19)16-15-10(12)8-6-13-7-9(14-8)17-2-4-18-5-3-17/h6-7H,2-5H2,1H3,(H2,12,15)(H,16,19)
InChIKeyQRNUEASEAXAPHH-UHFFFAOYSA-N
MW312.42 g/mol
LogP0.17
Rot. Bonds3

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

methyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate (PubChem CID 11186047) has the molecular formula C11H16N6OS2 and a molecular weight of 312.42 g/mol. Its IUPAC name is methyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate
PubChem CID11186047
Molecular FormulaC11H16N6OS2
Molecular Weight312.42 g/mol
Exact Mass312.08
IUPAC Namemethyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate
SMILESCSC(=S)N/N=C(/N)c1cncc(N2CCOCC2)n1
InChIInChI=1S/C11H16N6OS2/c1-20-11(19)16-15-10(12)8-6-13-7-9(14-8)17-2-4-18-5-3-17/h6-7H,2-5H2,1H3,(H2,12,15)(H,16,19)
InChIKeyQRNUEASEAXAPHH-UHFFFAOYSA-N
XLogP0.17
TPSA88.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 50.17
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 methyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate?
The IUPAC name of methyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate (CID 11186047) is methyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate.
What is the SMILES notation for methyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate?
The canonical SMILES for methyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate is CSC(=S)N/N=C(/N)c1cncc(N2CCOCC2)n1.
What is the InChIKey of methyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate?
The InChIKey is QRNUEASEAXAPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS2/c1-20-11(19)16-15-10(12)8-6-13-7-9(14-8)17-2-4-18-5-3-17/h6-7H,2-5H2,1H3,(H2,12,15)(H,16,19).
What are the key properties of methyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate?
methyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate has a molecular weight of 312.42 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]carbamodithioate is sourced from PubChem (CID 11186047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).