4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione

C16H18N2S2 — CID 115551956

IUPAC4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
SMILESCc1ccc(CC(C)n2c(=S)[nH]c3cccc(C)c32)s1
InChIInChI=1S/C16H18N2S2/c1-10-5-4-6-14-15(10)18(16(19)17-14)11(2)9-13-8-7-12(3)20-13/h4-8,11H,9H2,1-3H3,(H,17,19)
InChIKeyMOYOBZRRIJTDIB-UHFFFAOYSA-N
MW302.47 g/mol
LogP5.18
Rot. Bonds3

About 4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione

4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione (PubChem CID 115551956) has the molecular formula C16H18N2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
PubChem CID115551956
Molecular FormulaC16H18N2S2
Molecular Weight302.47 g/mol
Exact Mass302.09
IUPAC Name4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
SMILESCc1ccc(CC(C)n2c(=S)[nH]c3cccc(C)c32)s1
InChIInChI=1S/C16H18N2S2/c1-10-5-4-6-14-15(10)18(16(19)17-14)11(2)9-13-8-7-12(3)20-13/h4-8,11H,9H2,1-3H3,(H,17,19)
InChIKeyMOYOBZRRIJTDIB-UHFFFAOYSA-N
XLogP5.18
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.47
LogP ≤ 55.18
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
4-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 115551762
3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione
CID 115551855
1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718438
3-[1-(furan-2-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione
CID 115551705
3-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64864928
4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 115551704
4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione
CID 63546403
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methyl-1H-benzimidazole-2-thione
CID 115552001
4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
CID 63545501
4-ethyl-3-methyl-1H-benzimidazole-2-thione
CID 84619126
4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 113499202

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione (CID 115551956) is 4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione is Cc1ccc(CC(C)n2c(=S)[nH]c3cccc(C)c32)s1.
What is the InChIKey of 4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione?
The InChIKey is MOYOBZRRIJTDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S2/c1-10-5-4-6-14-15(10)18(16(19)17-14)11(2)9-13-8-7-12(3)20-13/h4-8,11H,9H2,1-3H3,(H,17,19).
What are the key properties of 4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione?
4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione has a molecular weight of 302.47 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).