2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile

C13H13N3S — CID 84603803

IUPAC2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile
SMILESC=CCn1c(SC(C)C#N)nc2ccccc21
InChIInChI=1S/C13H13N3S/c1-3-8-16-12-7-5-4-6-11(12)15-13(16)17-10(2)9-14/h3-7,10H,1,8H2,2H3
InChIKeyZTWNDFBOKNELIO-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.23
Rot. Bonds4

About 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile

2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile (PubChem CID 84603803) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile
PubChem CID84603803
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile
SMILESC=CCn1c(SC(C)C#N)nc2ccccc21
InChIInChI=1S/C13H13N3S/c1-3-8-16-12-7-5-4-6-11(12)15-13(16)17-10(2)9-14/h3-7,10H,1,8H2,2H3
InChIKeyZTWNDFBOKNELIO-UHFFFAOYSA-N
XLogP3.23
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)sulfanylacetonitrile
CID 84603793
2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole
CID 46731807
(2R)-N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 40654359
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 134037680
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile
CID 2487836
N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 4804927
2-[1-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 43031924
2-methyl-1-prop-2-enylbenzimidazole;vanadium;trichloride
CID 173061092
(2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile
CID 7855856
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
(2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 7251062
N-[(1S)-1-phenylethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251190

Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile?
The IUPAC name of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile (CID 84603803) is 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile.
What is the SMILES notation for 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile?
The canonical SMILES for 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile is C=CCn1c(SC(C)C#N)nc2ccccc21.
What is the InChIKey of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile?
The InChIKey is ZTWNDFBOKNELIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-3-8-16-12-7-5-4-6-11(12)15-13(16)17-10(2)9-14/h3-7,10H,1,8H2,2H3.
What are the key properties of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile?
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile has a molecular weight of 243.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile is sourced from PubChem (CID 84603803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).