5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione

C17H19N3O3S2 — CID 9319134

IUPAC5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1cc(OC)cc(-c2nn(CN(C)Cc3ccsc3)c(=S)o2)c1
InChIInChI=1S/C17H19N3O3S2/c1-19(9-12-4-5-25-10-12)11-20-17(24)23-16(18-20)13-6-14(21-2)8-15(7-13)22-3/h4-8,10H,9,11H2,1-3H3
InChIKeyDUVYCHZUJUNWEB-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.04
Rot. Bonds7

About 5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione

5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9319134) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID9319134
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1cc(OC)cc(-c2nn(CN(C)Cc3ccsc3)c(=S)o2)c1
InChIInChI=1S/C17H19N3O3S2/c1-19(9-12-4-5-25-10-12)11-20-17(24)23-16(18-20)13-6-14(21-2)8-15(7-13)22-3/h4-8,10H,9,11H2,1-3H3
InChIKeyDUVYCHZUJUNWEB-UHFFFAOYSA-N
XLogP4.04
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9318923
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 2688317
3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9242244
3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
CID 9184525
5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
CID 55430163
N-methyl-4-[[methyl-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323312
5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 27080878
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9281625
5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 9319092
1-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-phenyltetrazole-5-thione
CID 9318591
3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18149947
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 9318489

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione (CID 9319134) is 5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione is COc1cc(OC)cc(-c2nn(CN(C)Cc3ccsc3)c(=S)o2)c1.
What is the InChIKey of 5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is DUVYCHZUJUNWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-19(9-12-4-5-25-10-12)11-20-17(24)23-16(18-20)13-6-14(21-2)8-15(7-13)22-3/h4-8,10H,9,11H2,1-3H3.
What are the key properties of 5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 377.49 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9319134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).