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

C17H16N4OS2 — CID 127029031

IUPAC2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H16N4OS2/c23-17(19-12-13-5-4-9-18-11-13)24-10-8-15-20-21-16(22-15)14-6-2-1-3-7-14/h1-7,9,11H,8,10,12H2,(H,19,23)
InChIKeyYGLAYNVCLKDSMG-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.48
Rot. Bonds6

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

2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127029031) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is 2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127029031
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC Name2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H16N4OS2/c23-17(19-12-13-5-4-9-18-11-13)24-10-8-15-20-21-16(22-15)14-6-2-1-3-7-14/h1-7,9,11H,8,10,12H2,(H,19,23)
InChIKeyYGLAYNVCLKDSMG-UHFFFAOYSA-N
XLogP3.48
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127029031) is 2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is S=C(NCc1cccnc1)SCCc1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is YGLAYNVCLKDSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c23-17(19-12-13-5-4-9-18-11-13)24-10-8-15-20-21-16(22-15)14-6-2-1-3-7-14/h1-7,9,11H,8,10,12H2,(H,19,23).
What are the key properties of 2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 356.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127029031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).