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

C12H11N3S — CID 84603793

IUPAC2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile
SMILESC=CCn1c(SCC#N)nc2ccccc21
InChIInChI=1S/C12H11N3S/c1-2-8-15-11-6-4-3-5-10(11)14-12(15)16-9-7-13/h2-6H,1,8-9H2
InChIKeyBHHUYWRMYPSHOV-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.84
Rot. Bonds4

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

2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile (PubChem CID 84603793) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile
PubChem CID84603793
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile
SMILESC=CCn1c(SCC#N)nc2ccccc21
InChIInChI=1S/C12H11N3S/c1-2-8-15-11-6-4-3-5-10(11)14-12(15)16-9-7-13/h2-6H,1,8-9H2
InChIKeyBHHUYWRMYPSHOV-UHFFFAOYSA-N
XLogP2.84
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.84
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)sulfanylacetic acid
CID 43220154
2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole
CID 46731807
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile
CID 84603803
3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
CID 112777954
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylacetamide
CID 40668415
N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518005
2-fluoro-1-prop-2-enylbenzimidazole
CID 70361625
2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
CID 17027954
N-(methylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4828262
2-methyl-1-prop-2-enylbenzimidazole;vanadium;trichloride
CID 173061092
2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42900165
2-chloro-1-prop-2-enylbenzimidazole
CID 39916426

Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile (CID 84603793) is 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile is C=CCn1c(SCC#N)nc2ccccc21.
What is the InChIKey of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile?
The InChIKey is BHHUYWRMYPSHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c1-2-8-15-11-6-4-3-5-10(11)14-12(15)16-9-7-13/h2-6H,1,8-9H2.
What are the key properties of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile?
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile has a molecular weight of 229.31 g/mol, XLogP of 2.84, 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)sulfanylacetonitrile is sourced from PubChem (CID 84603793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).