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

C17H15FN4OS2 — CID 127028450

IUPAC2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESFc1ccccc1-c1nnc(CCSC(=S)NCc2cccnc2)o1
InChIInChI=1S/C17H15FN4OS2/c18-14-6-2-1-5-13(14)16-22-21-15(23-16)7-9-25-17(24)20-11-12-4-3-8-19-10-12/h1-6,8,10H,7,9,11H2,(H,20,24)
InChIKeyYLHNFAWZCWHSGB-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.62
Rot. Bonds6

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

2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127028450) has the molecular formula C17H15FN4OS2 and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127028450
Molecular FormulaC17H15FN4OS2
Molecular Weight374.47 g/mol
Exact Mass374.07
IUPAC Name2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESFc1ccccc1-c1nnc(CCSC(=S)NCc2cccnc2)o1
InChIInChI=1S/C17H15FN4OS2/c18-14-6-2-1-5-13(14)16-22-21-15(23-16)7-9-25-17(24)20-11-12-4-3-8-19-10-12/h1-6,8,10H,7,9,11H2,(H,20,24)
InChIKeyYLHNFAWZCWHSGB-UHFFFAOYSA-N
XLogP3.62
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.62
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-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127028450) is 2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate is Fc1ccccc1-c1nnc(CCSC(=S)NCc2cccnc2)o1.
What is the InChIKey of 2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is YLHNFAWZCWHSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS2/c18-14-6-2-1-5-13(14)16-22-21-15(23-16)7-9-25-17(24)20-11-12-4-3-8-19-10-12/h1-6,8,10H,7,9,11H2,(H,20,24).
What are the key properties of 2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 374.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127028450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).