2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol

C16H24N2S — CID 146895996

IUPAC2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol
SMILESCc1c(C(C)(C)CS)ccc2[nH]c(C(C)(C)C)nc12
InChIInChI=1S/C16H24N2S/c1-10-11(16(5,6)9-19)7-8-12-13(10)18-14(17-12)15(2,3)4/h7-8,19H,9H2,1-6H3,(H,17,18)
InChIKeyUBMTXYBQGNUJJO-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.38
Rot. Bonds2

About 2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol

2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol (PubChem CID 146895996) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol
PubChem CID146895996
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol
SMILESCc1c(C(C)(C)CS)ccc2[nH]c(C(C)(C)C)nc12
InChIInChI=1S/C16H24N2S/c1-10-11(16(5,6)9-19)7-8-12-13(10)18-14(17-12)15(2,3)4/h7-8,19H,9H2,1-6H3,(H,17,18)
InChIKeyUBMTXYBQGNUJJO-UHFFFAOYSA-N
XLogP4.38
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)pentan-3-yl]-4,5-dimethyl-1H-benzimidazole
CID 150245168
ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate
CID 83422569
2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride
CID 66811072
2-tert-butyl-1H-benzimidazole-4-carboxylic acid
CID 58856136
2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 63017647
2-tert-butyl-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine
CID 79816441
2-(4-methyl-1H-benzimidazol-2-yl)butan-2-amine
CID 79798722
1-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpropan-2-amine
CID 83857791
4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole
CID 91501062
7-tert-butyl-8-methylquinoline
CID 146326372
5-tert-butyl-2,4-dimethyl-1,3-benzoxazole
CID 175060760
ethane;2,4,5-trimethyl-1H-benzimidazole
CID 142026179

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol?
The IUPAC name of 2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol (CID 146895996) is 2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol.
What is the SMILES notation for 2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol?
The canonical SMILES for 2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol is Cc1c(C(C)(C)CS)ccc2[nH]c(C(C)(C)C)nc12.
What is the InChIKey of 2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol?
The InChIKey is UBMTXYBQGNUJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-10-11(16(5,6)9-19)7-8-12-13(10)18-14(17-12)15(2,3)4/h7-8,19H,9H2,1-6H3,(H,17,18).
What are the key properties of 2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol?
2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol has a molecular weight of 276.45 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol is sourced from PubChem (CID 146895996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).