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

C14H14N2OS — CID 115551705

IUPAC3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(C(C)c3ccco3)c12
InChIInChI=1S/C14H14N2OS/c1-9-5-3-6-11-13(9)16(14(18)15-11)10(2)12-7-4-8-17-12/h3-8,10H,1-2H3,(H,15,18)
InChIKeyPFAFGPURVSSFBR-UHFFFAOYSA-N
MW258.35 g/mol
LogP4.21
Rot. Bonds2

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

3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115551705) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione
PubChem CID115551705
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(C(C)c3ccco3)c12
InChIInChI=1S/C14H14N2OS/c1-9-5-3-6-11-13(9)16(14(18)15-11)10(2)12-7-4-8-17-12/h3-8,10H,1-2H3,(H,15,18)
InChIKeyPFAFGPURVSSFBR-UHFFFAOYSA-N
XLogP4.21
TPSA33.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 54.21
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)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione
CID 115551754
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione
CID 115552001
4-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 115551762
4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115551956
3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione
CID 115551855
1-ethyl-6-[1-(furan-2-yl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304912
4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 115551617
3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302574
4-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-benzimidazole-2-thione
CID 106290410
3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551722
3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione
CID 104763013
3-[1-(furan-2-yl)propan-2-yl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138432

Frequently Asked Questions

What is the IUPAC name of 3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione (CID 115551705) is 3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione is Cc1cccc2[nH]c(=S)n(C(C)c3ccco3)c12.
What is the InChIKey of 3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is PFAFGPURVSSFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-9-5-3-6-11-13(9)16(14(18)15-11)10(2)12-7-4-8-17-12/h3-8,10H,1-2H3,(H,15,18).
What are the key properties of 3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione?
3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 258.35 g/mol, XLogP of 4.21, 2 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)ethyl]-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).