2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate

C15H14N6OS2 — CID 127027845

IUPAC2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nnc(-c2cnccn2)o1
InChIInChI=1S/C15H14N6OS2/c23-15(19-9-11-2-1-4-16-8-11)24-7-3-13-20-21-14(22-13)12-10-17-5-6-18-12/h1-2,4-6,8,10H,3,7,9H2,(H,19,23)
InChIKeyRZYCITZUMWAMAI-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.27
Rot. Bonds6

About 2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate

2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127027845) has the molecular formula C15H14N6OS2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127027845
Molecular FormulaC15H14N6OS2
Molecular Weight358.45 g/mol
Exact Mass358.07
IUPAC Name2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nnc(-c2cnccn2)o1
InChIInChI=1S/C15H14N6OS2/c23-15(19-9-11-2-1-4-16-8-11)24-7-3-13-20-21-14(22-13)12-10-17-5-6-18-12/h1-2,4-6,8,10H,3,7,9H2,(H,19,23)
InChIKeyRZYCITZUMWAMAI-UHFFFAOYSA-N
XLogP2.27
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127027845) is 2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is S=C(NCc1cccnc1)SCCc1nnc(-c2cnccn2)o1.
What is the InChIKey of 2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is RZYCITZUMWAMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS2/c23-15(19-9-11-2-1-4-16-8-11)24-7-3-13-20-21-14(22-13)12-10-17-5-6-18-12/h1-2,4-6,8,10H,3,7,9H2,(H,19,23).
What are the key properties of 2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 358.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127027845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).