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

C18H18N4O2S2 — CID 127028451

IUPAC2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESCOc1ccc(-c2nnc(CCSC(=S)NCc3cccnc3)o2)cc1
InChIInChI=1S/C18H18N4O2S2/c1-23-15-6-4-14(5-7-15)17-22-21-16(24-17)8-10-26-18(25)20-12-13-3-2-9-19-11-13/h2-7,9,11H,8,10,12H2,1H3,(H,20,25)
InChIKeyBFBSOTYAPQTWLK-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.49
Rot. Bonds7

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

2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127028451) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127028451
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Name2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESCOc1ccc(-c2nnc(CCSC(=S)NCc3cccnc3)o2)cc1
InChIInChI=1S/C18H18N4O2S2/c1-23-15-6-4-14(5-7-15)17-22-21-16(24-17)8-10-26-18(25)20-12-13-3-2-9-19-11-13/h2-7,9,11H,8,10,12H2,1H3,(H,20,25)
InChIKeyBFBSOTYAPQTWLK-UHFFFAOYSA-N
XLogP3.49
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.49
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-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127028451) is 2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate is COc1ccc(-c2nnc(CCSC(=S)NCc3cccnc3)o2)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is BFBSOTYAPQTWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-23-15-6-4-14(5-7-15)17-22-21-16(24-17)8-10-26-18(25)20-12-13-3-2-9-19-11-13/h2-7,9,11H,8,10,12H2,1H3,(H,20,25).
What are the key properties of 2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 386.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127028451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).