3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione

C17H16N4O3S — CID 9184525

IUPAC3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
SMILESCN(Cc1ccccc1)Cn1nc(-c2cccc([N+](=O)[O-])c2)oc1=S
InChIInChI=1S/C17H16N4O3S/c1-19(11-13-6-3-2-4-7-13)12-20-17(25)24-16(18-20)14-8-5-9-15(10-14)21(22)23/h2-10H,11-12H2,1H3
InChIKeySVRNLHUYAHEIQE-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.87
Rot. Bonds6

About 3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione

3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 9184525) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
PubChem CID9184525
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
SMILESCN(Cc1ccccc1)Cn1nc(-c2cccc([N+](=O)[O-])c2)oc1=S
InChIInChI=1S/C17H16N4O3S/c1-19(11-13-6-3-2-4-7-13)12-20-17(25)24-16(18-20)14-8-5-9-15(10-14)21(22)23/h2-10H,11-12H2,1H3
InChIKeySVRNLHUYAHEIQE-UHFFFAOYSA-N
XLogP3.87
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione
CID 2375552
3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
CID 9193535
4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 32799291
methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9242020
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 2688317
5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 27080878
(2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9240848
5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9318923
5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 60579133
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 3041658
trimethyl-[2-[[3-(3-nitrophenyl)indazol-1-yl]methoxy]ethyl]silane
CID 175982890

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione (CID 9184525) is 3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione is CN(Cc1ccccc1)Cn1nc(-c2cccc([N+](=O)[O-])c2)oc1=S.
What is the InChIKey of 3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is SVRNLHUYAHEIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-19(11-13-6-3-2-4-7-13)12-20-17(25)24-16(18-20)14-8-5-9-15(10-14)21(22)23/h2-10H,11-12H2,1H3.
What are the key properties of 3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione?
3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 356.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9184525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).