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

C16H15N3OS — CID 12929477

IUPAC3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-c2nn(CNc3ccccc3)c(=S)o2)cc1
InChIInChI=1S/C16H15N3OS/c1-12-7-9-13(10-8-12)15-18-19(16(21)20-15)11-17-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3
InChIKeyMECUJZYXJYTNHV-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.25
Rot. Bonds4

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

3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 12929477) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID12929477
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-c2nn(CNc3ccccc3)c(=S)o2)cc1
InChIInChI=1S/C16H15N3OS/c1-12-7-9-13(10-8-12)15-18-19(16(21)20-15)11-17-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3
InChIKeyMECUJZYXJYTNHV-UHFFFAOYSA-N
XLogP4.25
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
CID 135406139
5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 3570730
5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione
CID 1035074
N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126162626
methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate
CID 126181085
N-(2-methoxyphenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126171318
5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 56696877
3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione
CID 139228039
3-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile
CID 14905788
5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 135585521
3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
CID 3104625
5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 6958130

Frequently Asked Questions

What is the IUPAC name of 3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione (CID 12929477) is 3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione is Cc1ccc(-c2nn(CNc3ccccc3)c(=S)o2)cc1.
What is the InChIKey of 3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is MECUJZYXJYTNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-12-7-9-13(10-8-12)15-18-19(16(21)20-15)11-17-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3.
What are the key properties of 3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 297.38 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 12929477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).