3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione

C15H17N3OS — CID 115552001

IUPAC3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione
SMILESCc1noc(C)c1C(C)n1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C15H17N3OS/c1-8-6-5-7-12-14(8)18(15(20)16-12)10(3)13-9(2)17-19-11(13)4/h5-7,10H,1-4H3,(H,16,20)
InChIKeyXJNUBNBBLYFFON-UHFFFAOYSA-N
MW287.39 g/mol
LogP4.22
Rot. Bonds2

About 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione

3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115552001) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione
PubChem CID115552001
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione
SMILESCc1noc(C)c1C(C)n1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C15H17N3OS/c1-8-6-5-7-12-14(8)18(15(20)16-12)10(3)13-9(2)17-19-11(13)4/h5-7,10H,1-4H3,(H,16,20)
InChIKeyXJNUBNBBLYFFON-UHFFFAOYSA-N
XLogP4.22
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione
CID 115551705
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione
CID 79242526
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 79241419
4-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 115551762
4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 115551704
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718479
6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 79234313
3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione
CID 115551754
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione
CID 79242286
3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione
CID 115551855
4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419436
4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 79242441

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione (CID 115552001) is 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione is Cc1noc(C)c1C(C)n1c(=S)[nH]c2cccc(C)c21.
What is the InChIKey of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is XJNUBNBBLYFFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-8-6-5-7-12-14(8)18(15(20)16-12)10(3)13-9(2)17-19-11(13)4/h5-7,10H,1-4H3,(H,16,20).
What are the key properties of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione?
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 287.39 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115552001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).