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

C17H15N5O3S2 — CID 127028454

IUPAC2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=[N+]([O-])c1ccc(-c2nnc(CCSC(=S)NCc3cccnc3)o2)cc1
InChIInChI=1S/C17H15N5O3S2/c23-22(24)14-5-3-13(4-6-14)16-21-20-15(25-16)7-9-27-17(26)19-11-12-2-1-8-18-10-12/h1-6,8,10H,7,9,11H2,(H,19,26)
InChIKeyFSBQXSXXYMSYCO-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.39
Rot. Bonds7

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

2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127028454) has the molecular formula C17H15N5O3S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127028454
Molecular FormulaC17H15N5O3S2
Molecular Weight401.47 g/mol
Exact Mass401.06
IUPAC Name2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=[N+]([O-])c1ccc(-c2nnc(CCSC(=S)NCc3cccnc3)o2)cc1
InChIInChI=1S/C17H15N5O3S2/c23-22(24)14-5-3-13(4-6-14)16-21-20-15(25-16)7-9-27-17(26)19-11-12-2-1-8-18-10-12/h1-6,8,10H,7,9,11H2,(H,19,26)
InChIKeyFSBQXSXXYMSYCO-UHFFFAOYSA-N
XLogP3.39
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127028454) is 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate is O=[N+]([O-])c1ccc(-c2nnc(CCSC(=S)NCc3cccnc3)o2)cc1.
What is the InChIKey of 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is FSBQXSXXYMSYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S2/c23-22(24)14-5-3-13(4-6-14)16-21-20-15(25-16)7-9-27-17(26)19-11-12-2-1-8-18-10-12/h1-6,8,10H,7,9,11H2,(H,19,26).
What are the key properties of 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 401.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127028454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).