2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole

C14H16N2S — CID 46731807

IUPAC2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(SCC(=C)C)nc2ccccc21
InChIInChI=1S/C14H16N2S/c1-4-9-16-13-8-6-5-7-12(13)15-14(16)17-10-11(2)3/h4-8H,1-2,9-10H2,3H3
InChIKeyNNBRLLAFDPEIHV-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.89
Rot. Bonds5

About 2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole

2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole (PubChem CID 46731807) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole.

Molecular Properties

Compound Name2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole
PubChem CID46731807
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(SCC(=C)C)nc2ccccc21
InChIInChI=1S/C14H16N2S/c1-4-9-16-13-8-6-5-7-12(13)15-14(16)17-10-11(2)3/h4-8H,1-2,9-10H2,3H3
InChIKeyNNBRLLAFDPEIHV-UHFFFAOYSA-N
XLogP3.89
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
N-(methylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4828262
N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518005
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile
CID 84603793
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylacetamide
CID 40668415
N-[(1S)-1-phenylethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251190
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile
CID 84603803
N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518061
2-methyl-1-prop-2-enylbenzimidazole;vanadium;trichloride
CID 173061092
N-(2,5-dimethylpyrazol-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 51287626
2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
CID 17027954
N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518067

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole?
The IUPAC name of 2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole (CID 46731807) is 2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole.
What is the SMILES notation for 2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole?
The canonical SMILES for 2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole is C=CCn1c(SCC(=C)C)nc2ccccc21.
What is the InChIKey of 2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole?
The InChIKey is NNBRLLAFDPEIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-4-9-16-13-8-6-5-7-12(13)15-14(16)17-10-11(2)3/h4-8H,1-2,9-10H2,3H3.
What are the key properties of 2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole?
2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole has a molecular weight of 244.36 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole is sourced from PubChem (CID 46731807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).