5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione

C12H14N2S — CID 114617910

IUPAC5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione
SMILESC=C(C)Cn1c(=S)[nH]c2ccc(C)cc21
InChIInChI=1S/C12H14N2S/c1-8(2)7-14-11-6-9(3)4-5-10(11)13-12(14)15/h4-6H,1,7H2,2-3H3,(H,13,15)
InChIKeyOAMGOFIEJFSGHG-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.58
Rot. Bonds2

About 5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione

5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione (PubChem CID 114617910) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione
PubChem CID114617910
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione
SMILESC=C(C)Cn1c(=S)[nH]c2ccc(C)cc21
InChIInChI=1S/C12H14N2S/c1-8(2)7-14-11-6-9(3)4-5-10(11)13-12(14)15/h4-6H,1,7H2,2-3H3,(H,13,15)
InChIKeyOAMGOFIEJFSGHG-UHFFFAOYSA-N
XLogP3.58
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520864
1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea
CID 83114545
5-methyl-3-[(1-propylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114101043
5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 114186474
5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431411
3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 114126799
3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 106034797
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419382
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione
CID 114537977
3-(2-methylprop-2-enyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 114617898
5-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034332
5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184989

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione (CID 114617910) is 5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione is C=C(C)Cn1c(=S)[nH]c2ccc(C)cc21.
What is the InChIKey of 5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione?
The InChIKey is OAMGOFIEJFSGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-8(2)7-14-11-6-9(3)4-5-10(11)13-12(14)15/h4-6H,1,7H2,2-3H3,(H,13,15).
What are the key properties of 5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione?
5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione has a molecular weight of 218.32 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114617910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).