[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate

C12H14N4OS — CID 97057642

IUPAC[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1nc(-c2ccc(C)c(C)c2)no1
InChIInChI=1S/C12H14N4OS/c1-7-3-4-9(5-8(7)2)11-15-10(17-16-11)6-18-12(13)14/h3-5H,6H2,1-2H3,(H3,13,14)
InChIKeyKMJKREOJXFNPKU-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.48
Rot. Bonds3

About [3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate

[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate (PubChem CID 97057642) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate
PubChem CID97057642
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1nc(-c2ccc(C)c(C)c2)no1
InChIInChI=1S/C12H14N4OS/c1-7-3-4-9(5-8(7)2)11-15-10(17-16-11)6-18-12(13)14/h3-5H,6H2,1-2H3,(H3,13,14)
InChIKeyKMJKREOJXFNPKU-UHFFFAOYSA-N
XLogP2.48
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 46329594
(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl carbamimidothioate
CID 65211838
2-(3,5-difluorophenyl)-5-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
CID 53153729
3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 71943476
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane
CID 143701901
4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525136
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083192
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate
CID 77060292

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate?
The IUPAC name of [3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate (CID 97057642) is [3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1nc(-c2ccc(C)c(C)c2)no1.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate?
The InChIKey is KMJKREOJXFNPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-7-3-4-9(5-8(7)2)11-15-10(17-16-11)6-18-12(13)14/h3-5H,6H2,1-2H3,(H3,13,14).
What are the key properties of [3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate?
[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate has a molecular weight of 262.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate is sourced from PubChem (CID 97057642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).