3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile

C17H15N3S — CID 17017814

IUPAC3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCCn1c(SCc2cccc(C#N)c2)nc2ccccc21
InChIInChI=1S/C17H15N3S/c1-2-20-16-9-4-3-8-15(16)19-17(20)21-12-14-7-5-6-13(10-14)11-18/h3-10H,2,12H2,1H3
InChIKeyVHDZTTOYPRNYNG-UHFFFAOYSA-N
MW293.40 g/mol
LogP4.22
Rot. Bonds4

About 3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile

3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 17017814) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is 3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID17017814
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC Name3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCCn1c(SCc2cccc(C#N)c2)nc2ccccc21
InChIInChI=1S/C17H15N3S/c1-2-20-16-9-4-3-8-15(16)19-17(20)21-12-14-7-5-6-13(10-14)11-18/h3-10H,2,12H2,1H3
InChIKeyVHDZTTOYPRNYNG-UHFFFAOYSA-N
XLogP4.22
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(quinolin-2-ylsulfanylmethyl)benzonitrile
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3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
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3-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
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3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
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2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile (CID 17017814) is 3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile is CCn1c(SCc2cccc(C#N)c2)nc2ccccc21.
What is the InChIKey of 3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is VHDZTTOYPRNYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c1-2-20-16-9-4-3-8-15(16)19-17(20)21-12-14-7-5-6-13(10-14)11-18/h3-10H,2,12H2,1H3.
What are the key properties of 3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile?
3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 293.40 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 17017814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).