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

C9H9N3OS — CID 15850112

IUPAC5-(4-methylanilino)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(Nc2n[nH]c(=S)o2)cc1
InChIInChI=1S/C9H9N3OS/c1-6-2-4-7(5-3-6)10-8-11-12-9(14)13-8/h2-5H,1H3,(H,10,11)(H,12,14)
InChIKeyJQOCREJVYIRZIO-UHFFFAOYSA-N
MW207.26 g/mol
LogP2.78
Rot. Bonds2

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

5-(4-methylanilino)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 15850112) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 5-(4-methylanilino)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-methylanilino)-3H-1,3,4-oxadiazole-2-thione
PubChem CID15850112
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name5-(4-methylanilino)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(Nc2n[nH]c(=S)o2)cc1
InChIInChI=1S/C9H9N3OS/c1-6-2-4-7(5-3-6)10-8-11-12-9(14)13-8/h2-5H,1H3,(H,10,11)(H,12,14)
InChIKeyJQOCREJVYIRZIO-UHFFFAOYSA-N
XLogP2.78
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-5-trimethylsilyl-1H-pyrazol-3-amine
CID 68624766
5-hydrazinyl-3H-1,3,4-oxadiazole-2-thione
CID 116996095
4-methyl-N-(4-trimethylsilylphenyl)aniline
CID 66842036
5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-N-phenyl-1,3,4-oxadiazol-2-amine
CID 11045337
3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid
CID 117103054
3-N,6-N-bis(4-methylphenyl)pyridazine-3,6-diamine
CID 6411430
4-N-(4-methylphenyl)-5-phenyl-1H-pyrazole-3,4-diamine
CID 56999952
6-methyl-2-(4-methylanilino)-3,1-benzoxazin-4-one
CID 848487
5-(4-chlorophenyl)-4-N-(4-methylphenyl)-1H-pyrazole-3,4-diamine
CID 56979538
5-(4-chlorophenyl)-N-(4-methylphenyl)-1H-pyrazol-3-amine
CID 134910071
5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82428596
N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-amine
CID 141363696

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylanilino)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-methylanilino)-3H-1,3,4-oxadiazole-2-thione (CID 15850112) is 5-(4-methylanilino)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-methylanilino)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-methylanilino)-3H-1,3,4-oxadiazole-2-thione is Cc1ccc(Nc2n[nH]c(=S)o2)cc1.
What is the InChIKey of 5-(4-methylanilino)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is JQOCREJVYIRZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-6-2-4-7(5-3-6)10-8-11-12-9(14)13-8/h2-5H,1H3,(H,10,11)(H,12,14).
What are the key properties of 5-(4-methylanilino)-3H-1,3,4-oxadiazole-2-thione?
5-(4-methylanilino)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 207.26 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylanilino)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 15850112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).