3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione

C15H22N2S — CID 55222079

IUPAC3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(C)(C)CC(C)(C)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C15H22N2S/c1-14(2,3)10-15(4,5)17-12-9-7-6-8-11(12)16-13(17)18/h6-9H,10H2,1-5H3,(H,16,18)
InChIKeyBDSCKVGKCUGIHY-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.87
Rot. Bonds2

About 3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione

3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 55222079) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
PubChem CID55222079
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(C)(C)CC(C)(C)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C15H22N2S/c1-14(2,3)10-15(4,5)17-12-9-7-6-8-11(12)16-13(17)18/h6-9H,10H2,1-5H3,(H,16,18)
InChIKeyBDSCKVGKCUGIHY-UHFFFAOYSA-N
XLogP4.87
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione (CID 55222079) is 3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione is CC(C)(C)CC(C)(C)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is BDSCKVGKCUGIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-14(2,3)10-15(4,5)17-12-9-7-6-8-11(12)16-13(17)18/h6-9H,10H2,1-5H3,(H,16,18).
What are the key properties of 3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione?
3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 262.42 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 55222079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).