3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione

C15H16N2OS — CID 115551754

IUPAC3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(C(C)Cc3ccco3)c12
InChIInChI=1S/C15H16N2OS/c1-10-5-3-7-13-14(10)17(15(19)16-13)11(2)9-12-6-4-8-18-12/h3-8,11H,9H2,1-2H3,(H,16,19)
InChIKeyYSSOEOMIMWQKTC-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.40
Rot. Bonds3

About 3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione

3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115551754) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione
PubChem CID115551754
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(C(C)Cc3ccco3)c12
InChIInChI=1S/C15H16N2OS/c1-10-5-3-7-13-14(10)17(15(19)16-13)11(2)9-12-6-4-8-18-12/h3-8,11H,9H2,1-2H3,(H,16,19)
InChIKeyYSSOEOMIMWQKTC-UHFFFAOYSA-N
XLogP4.40
TPSA33.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione
CID 115551705
4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115551956
3-[1-(furan-2-yl)propan-2-yl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138432
5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115469957
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione
CID 115552001
5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115508228
3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione
CID 115551855
4-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 115551762
4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione
CID 63546403
4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione
CID 61472377
1-[1-(furan-2-yl)propan-2-yl]-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 112599751
4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
CID 63545501

Frequently Asked Questions

What is the IUPAC name of 3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione (CID 115551754) is 3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione is Cc1cccc2[nH]c(=S)n(C(C)Cc3ccco3)c12.
What is the InChIKey of 3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is YSSOEOMIMWQKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-10-5-3-7-13-14(10)17(15(19)16-13)11(2)9-12-6-4-8-18-12/h3-8,11H,9H2,1-2H3,(H,16,19).
What are the key properties of 3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione?
3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 272.37 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).