3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione

C16H15N3O2S — CID 555352

IUPAC3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1-c1nn(CNc2ccccc2)c(=S)o1
InChIInChI=1S/C16H15N3O2S/c1-20-14-10-6-5-9-13(14)15-18-19(16(22)21-15)11-17-12-7-3-2-4-8-12/h2-10,17H,11H2,1H3
InChIKeyCXRDMORNFCVVIW-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.95
Rot. Bonds5

About 3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione

3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 555352) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID555352
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1-c1nn(CNc2ccccc2)c(=S)o1
InChIInChI=1S/C16H15N3O2S/c1-20-14-10-6-5-9-13(14)15-18-19(16(22)21-15)11-17-12-7-3-2-4-8-12/h2-10,17H,11H2,1H3
InChIKeyCXRDMORNFCVVIW-UHFFFAOYSA-N
XLogP3.95
TPSA52.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione (CID 555352) is 3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione is COc1ccccc1-c1nn(CNc2ccccc2)c(=S)o1.
What is the InChIKey of 3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is CXRDMORNFCVVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-20-14-10-6-5-9-13(14)15-18-19(16(22)21-15)11-17-12-7-3-2-4-8-12/h2-10,17H,11H2,1H3.
What are the key properties of 3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 313.38 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 555352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).