4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide

C15H12N4OS2 — CID 1459183

IUPAC4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(-c2nnc(SCc3ccncc3)o2)cc1
InChIInChI=1S/C15H12N4OS2/c16-13(21)11-1-3-12(4-2-11)14-18-19-15(20-14)22-9-10-5-7-17-8-6-10/h1-8H,9H2,(H2,16,21)
InChIKeyFFXYEBZONYSCMD-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.06
Rot. Bonds5

About 4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide

4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide (PubChem CID 1459183) has the molecular formula C15H12N4OS2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide
PubChem CID1459183
Molecular FormulaC15H12N4OS2
Molecular Weight328.42 g/mol
Exact Mass328.05
IUPAC Name4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(-c2nnc(SCc3ccncc3)o2)cc1
InChIInChI=1S/C15H12N4OS2/c16-13(21)11-1-3-12(4-2-11)14-18-19-15(20-14)22-9-10-5-7-17-8-6-10/h1-8H,9H2,(H2,16,21)
InChIKeyFFXYEBZONYSCMD-UHFFFAOYSA-N
XLogP3.06
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
2-[(5-bromothiophen-3-yl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 78885285
3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6957488
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060788
2-[(3-phenylphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212253
2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060735
4-pyridin-4-ylbenzenecarbothioamide
CID 87543159
2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212308
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344
2-(1H-indazol-6-ylmethylsulfanyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 118267192
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576

Frequently Asked Questions

What is the IUPAC name of 4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide?
The IUPAC name of 4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide (CID 1459183) is 4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide.
What is the SMILES notation for 4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide?
The canonical SMILES for 4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide is NC(=S)c1ccc(-c2nnc(SCc3ccncc3)o2)cc1.
What is the InChIKey of 4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide?
The InChIKey is FFXYEBZONYSCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS2/c16-13(21)11-1-3-12(4-2-11)14-18-19-15(20-14)22-9-10-5-7-17-8-6-10/h1-8H,9H2,(H2,16,21).
What are the key properties of 4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide?
4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide has a molecular weight of 328.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenecarbothioamide is sourced from PubChem (CID 1459183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).