5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione

C11H12N2O4S — CID 775110

IUPAC5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1cc(-c2n[nH]c(=S)o2)cc(OC)c1OC
InChIInChI=1S/C11H12N2O4S/c1-14-7-4-6(10-12-13-11(18)17-10)5-8(15-2)9(7)16-3/h4-5H,1-3H3,(H,13,18)
InChIKeyIYUWDYZWKDQESI-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.42
Rot. Bonds4

About 5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione

5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 775110) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID775110
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1cc(-c2n[nH]c(=S)o2)cc(OC)c1OC
InChIInChI=1S/C11H12N2O4S/c1-14-7-4-6(10-12-13-11(18)17-10)5-8(15-2)9(7)16-3/h4-5H,1-3H3,(H,13,18)
InChIKeyIYUWDYZWKDQESI-UHFFFAOYSA-N
XLogP2.42
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.42
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

5-(4-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 683639
N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone
CID 135548620
{[(3,4,5-Trimethoxyphenyl)methylidene]amino}thiourea
CID 6861395
N'',N'''-bis(3,4,5-trimethoxybenzylidene)thiocarbonohydrazide
CID 6899594
5-(3-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 726011
[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea
CID 5411492
5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazol-2-ol
CID 330197
5-(2,4-Dimethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 2526772
(2E)-2-(3,4,5-trimethoxybenzylidene)hydrazinecarboxamide
CID 6898668
5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole-2-thiol
CID 17621068
5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol
CID 2434780
5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 716714

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 775110) is 5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is COc1cc(-c2n[nH]c(=S)o2)cc(OC)c1OC.
What is the InChIKey of 5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is IYUWDYZWKDQESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-14-7-4-6(10-12-13-11(18)17-10)5-8(15-2)9(7)16-3/h4-5H,1-3H3,(H,13,18).
What are the key properties of 5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 268.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 775110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).