3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide

C16H14N6OS — CID 44575053

IUPAC3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1ncc(-c2cccc(-c3ccsc3)c2)nc1N
InChIInChI=1S/C16H14N6OS/c17-14-13(15(23)22-16(18)19)20-7-12(21-14)10-3-1-2-9(6-10)11-4-5-24-8-11/h1-8H,(H2,17,21)(H4,18,19,22,23)
InChIKeySJLBTVPFEBWSGX-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.87
Rot. Bonds3

About 3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide

3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide (PubChem CID 44575053) has the molecular formula C16H14N6OS and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide
PubChem CID44575053
Molecular FormulaC16H14N6OS
Molecular Weight338.40 g/mol
Exact Mass338.09
IUPAC Name3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1ncc(-c2cccc(-c3ccsc3)c2)nc1N
InChIInChI=1S/C16H14N6OS/c17-14-13(15(23)22-16(18)19)20-7-12(21-14)10-3-1-2-9(6-10)11-4-5-24-8-11/h1-8H,(H2,17,21)(H4,18,19,22,23)
InChIKeySJLBTVPFEBWSGX-UHFFFAOYSA-N
XLogP1.87
TPSA133.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide (CID 44575053) is 3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide is NC(N)=NC(=O)c1ncc(-c2cccc(-c3ccsc3)c2)nc1N.
What is the InChIKey of 3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide?
The InChIKey is SJLBTVPFEBWSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS/c17-14-13(15(23)22-16(18)19)20-7-12(21-14)10-3-1-2-9(6-10)11-4-5-24-8-11/h1-8H,(H2,17,21)(H4,18,19,22,23).
What are the key properties of 3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide?
3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide has a molecular weight of 338.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(diaminomethylidene)-5-(3-thiophen-3-ylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 44575053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).