4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione

C12H12N3OS+ — CID 177128856

IUPAC4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione
SMILESCc1cccc2oc(=S)n(-c3[nH]cc[n+]3C)c12
InChIInChI=1S/C12H11N3OS/c1-8-4-3-5-9-10(8)15(12(17)16-9)11-13-6-7-14(11)2/h3-7H,1-2H3/p+1
InChIKeyATWINLKKUQLRMA-UHFFFAOYSA-O
MW246.31 g/mol
LogP2.41
Rot. Bonds1

About 4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione

4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione (PubChem CID 177128856) has the molecular formula C12H12N3OS+ and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione
PubChem CID177128856
Molecular FormulaC12H12N3OS+
Molecular Weight246.31 g/mol
Exact Mass246.07
IUPAC Name4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione
SMILESCc1cccc2oc(=S)n(-c3[nH]cc[n+]3C)c12
InChIInChI=1S/C12H11N3OS/c1-8-4-3-5-9-10(8)15(12(17)16-9)11-13-6-7-14(11)2/h3-7H,1-2H3/p+1
InChIKeyATWINLKKUQLRMA-UHFFFAOYSA-O
XLogP2.41
TPSA37.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione
CID 177128965
8,9-dimethyl-2H-pyrido[3,4-b]indol-1-one
CID 115027878
3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide
CID 90044916
2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium
CID 123291859
3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64865679
1,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-thione
CID 174213138
2,3-dimethyl-1H-imidazol-3-ium isothiocyanate
CID 157316549
1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole
CID 140705700
4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 115551617
3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551624
4-methyl-1,2-benzoxazol-3-one
CID 23063978
2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 122552306

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione?
The IUPAC name of 4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione (CID 177128856) is 4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione.
What is the SMILES notation for 4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione?
The canonical SMILES for 4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione is Cc1cccc2oc(=S)n(-c3[nH]cc[n+]3C)c12.
What is the InChIKey of 4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione?
The InChIKey is ATWINLKKUQLRMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11N3OS/c1-8-4-3-5-9-10(8)15(12(17)16-9)11-13-6-7-14(11)2/h3-7H,1-2H3/p+1.
What are the key properties of 4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione?
4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione has a molecular weight of 246.31 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methyl-1H-imidazol-3-ium-2-yl)-1,3-benzoxazole-2-thione is sourced from PubChem (CID 177128856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).