N-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide

C11H16N6OS — CID 170856146

IUPACN-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide
SMILESCOc1cncc(/C(N)=N/NC(=S)N2CCCC2)n1
InChIInChI=1S/C11H16N6OS/c1-18-9-7-13-6-8(14-9)10(12)15-16-11(19)17-4-2-3-5-17/h6-7H,2-5H2,1H3,(H2,12,15)(H,16,19)
InChIKeySOYSDLUIPJQTMR-UHFFFAOYSA-N
MW280.36 g/mol
LogP0.08
Rot. Bonds3

About N-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide

N-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide (PubChem CID 170856146) has the molecular formula C11H16N6OS and a molecular weight of 280.36 g/mol. Its IUPAC name is N-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide
PubChem CID170856146
Molecular FormulaC11H16N6OS
Molecular Weight280.36 g/mol
Exact Mass280.11
IUPAC NameN-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide
SMILESCOc1cncc(/C(N)=N/NC(=S)N2CCCC2)n1
InChIInChI=1S/C11H16N6OS/c1-18-9-7-13-6-8(14-9)10(12)15-16-11(19)17-4-2-3-5-17/h6-7H,2-5H2,1H3,(H2,12,15)(H,16,19)
InChIKeySOYSDLUIPJQTMR-UHFFFAOYSA-N
XLogP0.08
TPSA88.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide?
The IUPAC name of N-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide (CID 170856146) is N-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide?
The canonical SMILES for N-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide is COc1cncc(/C(N)=N/NC(=S)N2CCCC2)n1.
What is the InChIKey of N-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide?
The InChIKey is SOYSDLUIPJQTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS/c1-18-9-7-13-6-8(14-9)10(12)15-16-11(19)17-4-2-3-5-17/h6-7H,2-5H2,1H3,(H2,12,15)(H,16,19).
What are the key properties of N-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide?
N-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide has a molecular weight of 280.36 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 170856146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).