[5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol

C14H20N2S — CID 82333880

IUPAC[5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol
SMILESCCc1ccc2c(c1)nc(CS)n2CC(C)C
InChIInChI=1S/C14H20N2S/c1-4-11-5-6-13-12(7-11)15-14(9-17)16(13)8-10(2)3/h5-7,10,17H,4,8-9H2,1-3H3
InChIKeyMIEPWYCQVCCFMV-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.68
Rot. Bonds4

About [5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol

[5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol (PubChem CID 82333880) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is [5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol.

Molecular Properties

Compound Name[5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol
PubChem CID82333880
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name[5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol
SMILESCCc1ccc2c(c1)nc(CS)n2CC(C)C
InChIInChI=1S/C14H20N2S/c1-4-11-5-6-13-12(7-11)15-14(9-17)16(13)8-10(2)3/h5-7,10,17H,4,8-9H2,1-3H3
InChIKeyMIEPWYCQVCCFMV-UHFFFAOYSA-N
XLogP3.68
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propan-2-amine
CID 82333691
N-ethyl-2-[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]ethanamine
CID 82333660
2-[2-butyl-1-(2-methylpropyl)benzimidazol-5-yl]acetic acid
CID 82142121
2-(1,5-diethylbenzimidazol-2-yl)ethanamine
CID 82333476
(5-ethyl-1-propan-2-ylbenzimidazol-2-yl)methanamine
CID 82333500
(5-ethyl-1-propan-2-ylbenzimidazol-2-yl)methanol
CID 82333770
2-(1,5-diethylbenzimidazol-2-yl)acetonitrile
CID 82333726
[5-amino-1-(2-methylpropyl)benzimidazol-2-yl]methanol
CID 62591105
(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol
CID 82335413
2-(5-ethyl-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 82333475
2-(5-ethyl-1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 82333725
[2-(3-methylbutan-2-yl)-1-(2-methylpropyl)benzimidazol-5-yl]methanamine
CID 65037716

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol?
The IUPAC name of [5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol (CID 82333880) is [5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol.
What is the SMILES notation for [5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol?
The canonical SMILES for [5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol is CCc1ccc2c(c1)nc(CS)n2CC(C)C.
What is the InChIKey of [5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol?
The InChIKey is MIEPWYCQVCCFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-4-11-5-6-13-12(7-11)15-14(9-17)16(13)8-10(2)3/h5-7,10,17H,4,8-9H2,1-3H3.
What are the key properties of [5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol?
[5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol has a molecular weight of 248.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol is sourced from PubChem (CID 82333880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).