2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol

C16H22N2S — CID 58010440

IUPAC2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol
SMILESCC(C)(C)c1nc2cc(S)ccc2n1CC1CCC1
InChIInChI=1S/C16H22N2S/c1-16(2,3)15-17-13-9-12(19)7-8-14(13)18(15)10-11-5-4-6-11/h7-9,11,19H,4-6,10H2,1-3H3
InChIKeyOKXHWOPXLCCMKO-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.42
Rot. Bonds2

About 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol

2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol (PubChem CID 58010440) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol.

Molecular Properties

Compound Name2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol
PubChem CID58010440
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol
SMILESCC(C)(C)c1nc2cc(S)ccc2n1CC1CCC1
InChIInChI=1S/C16H22N2S/c1-16(2,3)15-17-13-9-12(19)7-8-14(13)18(15)10-11-5-4-6-11/h7-9,11,19H,4-6,10H2,1-3H3
InChIKeyOKXHWOPXLCCMKO-UHFFFAOYSA-N
XLogP4.42
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol?
The IUPAC name of 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol (CID 58010440) is 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol.
What is the SMILES notation for 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol?
The canonical SMILES for 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol is CC(C)(C)c1nc2cc(S)ccc2n1CC1CCC1.
What is the InChIKey of 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol?
The InChIKey is OKXHWOPXLCCMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-16(2,3)15-17-13-9-12(19)7-8-14(13)18(15)10-11-5-4-6-11/h7-9,11,19H,4-6,10H2,1-3H3.
What are the key properties of 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol?
2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol has a molecular weight of 274.43 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol is sourced from PubChem (CID 58010440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).