2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol

C15H18N2S — CID 82334227

IUPAC2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol
SMILESC#CCn1c(CCS)nc2cc(C(C)C)ccc21
InChIInChI=1S/C15H18N2S/c1-4-8-17-14-6-5-12(11(2)3)10-13(14)16-15(17)7-9-18/h1,5-6,10-11,18H,7-9H2,2-3H3
InChIKeyLVNMIQPYMCWRQO-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.27
Rot. Bonds4

About 2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol

2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol (PubChem CID 82334227) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol.

Molecular Properties

Compound Name2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol
PubChem CID82334227
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol
SMILESC#CCn1c(CCS)nc2cc(C(C)C)ccc21
InChIInChI=1S/C15H18N2S/c1-4-8-17-14-6-5-12(11(2)3)10-13(14)16-15(17)7-9-18/h1,5-6,10-11,18H,7-9H2,2-3H3
InChIKeyLVNMIQPYMCWRQO-UHFFFAOYSA-N
XLogP3.27
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-methylpropyl)-5-propan-2-ylbenzimidazol-2-yl]propanoic acid
CID 82333910
N-[2-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-2-amine
CID 82332273
3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine
CID 82335226
[1-(2-methylpropyl)-5-propan-2-ylbenzimidazol-2-yl]methanol
CID 82334161
2-piperidin-3-yl-5-propan-2-yl-1-prop-2-ynylbenzimidazole
CID 82334214
N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-2-amine
CID 82335326
N-methyl-2-[1-(2-methylprop-2-enyl)-5-propan-2-ylbenzimidazol-2-yl]ethanamine
CID 82334068
[1-(2-methylprop-2-enyl)-5-propan-2-ylbenzimidazol-2-yl]methanol
CID 82334164
3-(1-butyl-5-propan-2-ylbenzimidazol-2-yl)propan-1-amine
CID 82333924
N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine
CID 82335322
2-(chloromethyl)-5-propan-2-yl-1-propylbenzimidazole
CID 82334173
3-(1-pentyl-5-propan-2-ylbenzimidazol-2-yl)propan-1-ol
CID 82334105

Frequently Asked Questions

What is the IUPAC name of 2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol?
The IUPAC name of 2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol (CID 82334227) is 2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol.
What is the SMILES notation for 2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol?
The canonical SMILES for 2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol is C#CCn1c(CCS)nc2cc(C(C)C)ccc21.
What is the InChIKey of 2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol?
The InChIKey is LVNMIQPYMCWRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-4-8-17-14-6-5-12(11(2)3)10-13(14)16-15(17)7-9-18/h1,5-6,10-11,18H,7-9H2,2-3H3.
What are the key properties of 2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol?
2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol has a molecular weight of 258.39 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol is sourced from PubChem (CID 82334227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).