3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione

C13H12N2OS — CID 114041617

IUPAC3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione
SMILESCc1cccc2c1[nH]c(=S)n2Cc1ccoc1
InChIInChI=1S/C13H12N2OS/c1-9-3-2-4-11-12(9)14-13(17)15(11)7-10-5-6-16-8-10/h2-6,8H,7H2,1H3,(H,14,17)
InChIKeyBTAACUFVFRGJBZ-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.65
Rot. Bonds2

About 3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione

3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione (PubChem CID 114041617) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione
PubChem CID114041617
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione
SMILESCc1cccc2c1[nH]c(=S)n2Cc1ccoc1
InChIInChI=1S/C13H12N2OS/c1-9-3-2-4-11-12(9)14-13(17)15(11)7-10-5-6-16-8-10/h2-6,8H,7H2,1H3,(H,14,17)
InChIKeyBTAACUFVFRGJBZ-UHFFFAOYSA-N
XLogP3.65
TPSA33.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.65
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

7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
CID 114041539
7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 114184738
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
N,N-dimethyl-3-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 114041568
3-[(4-fluorophenyl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206721
3-[(4-hydroxyphenyl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206724
7-methyl-3-[(3-methylphenyl)methyl]-1H-benzimidazol-2-one
CID 117206645
7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328865
7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62990878
3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one
CID 117206757
7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 113458951
7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 104836587

Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione (CID 114041617) is 3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione is Cc1cccc2c1[nH]c(=S)n2Cc1ccoc1.
What is the InChIKey of 3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione?
The InChIKey is BTAACUFVFRGJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-9-3-2-4-11-12(9)14-13(17)15(11)7-10-5-6-16-8-10/h2-6,8H,7H2,1H3,(H,14,17).
What are the key properties of 3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione?
3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione has a molecular weight of 244.32 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 114041617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).