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

C16H15N5OS2 — CID 127029316

IUPAC2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nnc(-c2cccnc2)o1
InChIInChI=1S/C16H15N5OS2/c23-16(19-10-12-3-1-6-17-9-12)24-8-5-14-20-21-15(22-14)13-4-2-7-18-11-13/h1-4,6-7,9,11H,5,8,10H2,(H,19,23)
InChIKeyFSKYUXHTUOSJRJ-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.88
Rot. Bonds6

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

2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127029316) has the molecular formula C16H15N5OS2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127029316
Molecular FormulaC16H15N5OS2
Molecular Weight357.46 g/mol
Exact Mass357.07
IUPAC Name2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nnc(-c2cccnc2)o1
InChIInChI=1S/C16H15N5OS2/c23-16(19-10-12-3-1-6-17-9-12)24-8-5-14-20-21-15(22-14)13-4-2-7-18-11-13/h1-4,6-7,9,11H,5,8,10H2,(H,19,23)
InChIKeyFSKYUXHTUOSJRJ-UHFFFAOYSA-N
XLogP2.88
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127029316) is 2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is S=C(NCc1cccnc1)SCCc1nnc(-c2cccnc2)o1.
What is the InChIKey of 2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is FSKYUXHTUOSJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS2/c23-16(19-10-12-3-1-6-17-9-12)24-8-5-14-20-21-15(22-14)13-4-2-7-18-11-13/h1-4,6-7,9,11H,5,8,10H2,(H,19,23).
What are the key properties of 2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 357.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127029316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).