6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione

C16H24N2S — CID 102906761

IUPAC6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2CC(C(C)C)C(C)C
InChIInChI=1S/C16H24N2S/c1-10(2)13(11(3)4)9-18-15-7-6-12(5)8-14(15)17-16(18)19/h6-8,10-11,13H,9H2,1-5H3,(H,17,19)
InChIKeyBHNWUKJRTSNDJF-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.94
Rot. Bonds4

About 6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione

6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione (PubChem CID 102906761) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
PubChem CID102906761
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2CC(C(C)C)C(C)C
InChIInChI=1S/C16H24N2S/c1-10(2)13(11(3)4)9-18-15-7-6-12(5)8-14(15)17-16(18)19/h6-8,10-11,13H,9H2,1-5H3,(H,17,19)
InChIKeyBHNWUKJRTSNDJF-UHFFFAOYSA-N
XLogP4.94
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906738
6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione
CID 104591837
3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081336
6-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 79363094
6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547293
6-methyl-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831401
6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 55122237
3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 106171698
3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501794
3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 107850907
6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80585764
N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 113410810

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione (CID 102906761) is 6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2CC(C(C)C)C(C)C.
What is the InChIKey of 6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione?
The InChIKey is BHNWUKJRTSNDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-10(2)13(11(3)4)9-18-15-7-6-12(5)8-14(15)17-16(18)19/h6-8,10-11,13H,9H2,1-5H3,(H,17,19).
What are the key properties of 6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione?
6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione has a molecular weight of 276.45 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 102906761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).