7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione

C14H20N2S — CID 106328865

IUPAC7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(CC)n1c(=S)[nH]c2c(C)cccc21
InChIInChI=1S/C14H20N2S/c1-5-14(4,6-2)16-11-9-7-8-10(3)12(11)15-13(16)17/h7-9H,5-6H2,1-4H3,(H,15,17)
InChIKeyMQXYLQIGTOTXNZ-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.54
Rot. Bonds3

About 7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione

7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione (PubChem CID 106328865) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
PubChem CID106328865
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(CC)n1c(=S)[nH]c2c(C)cccc21
InChIInChI=1S/C14H20N2S/c1-5-14(4,6-2)16-11-9-7-8-10(3)12(11)15-13(16)17/h7-9H,5-6H2,1-4H3,(H,15,17)
InChIKeyMQXYLQIGTOTXNZ-UHFFFAOYSA-N
XLogP4.54
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.54
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-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328844
6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328854
5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328863
7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
CID 104836380
7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
CID 114041539
3-(1-cyclopentylethyl)-7-methyl-1H-benzimidazole-2-thione
CID 114041587
3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione
CID 114041617
5-methyl-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 114174222
3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one
CID 117206757
3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione
CID 114041591
N,N-dimethyl-3-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 114041568
7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 114184738

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione (CID 106328865) is 7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione is CCC(C)(CC)n1c(=S)[nH]c2c(C)cccc21.
What is the InChIKey of 7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is MQXYLQIGTOTXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-5-14(4,6-2)16-11-9-7-8-10(3)12(11)15-13(16)17/h7-9H,5-6H2,1-4H3,(H,15,17).
What are the key properties of 7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione?
7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 248.39 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106328865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).