3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile

C11H11N3S — CID 43242882

IUPAC3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
SMILESCC(C#N)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C11H11N3S/c1-8(6-12)7-15-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,7H2,1H3,(H,13,14)
InChIKeyHWOWXWFAXRRNAM-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.81
Rot. Bonds3

About 3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile

3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile (PubChem CID 43242882) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
PubChem CID43242882
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
SMILESCC(C#N)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C11H11N3S/c1-8(6-12)7-15-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,7H2,1H3,(H,13,14)
InChIKeyHWOWXWFAXRRNAM-UHFFFAOYSA-N
XLogP2.81
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
CID 60656440
2-[(2S)-2-methylbutyl]sulfanyl-1H-benzimidazole
CID 42135960
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 64621315
2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile
CID 114266467
4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile
CID 4826206
2-(1H-benzimidazol-2-ylsulfanyl)propanedinitrile
CID 2814568
3-(1H-benzimidazol-2-ylsulfanyl)propane-1,2-diol
CID 2827673
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64621295
1-(1H-benzimidazol-2-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol
CID 43166360
4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile
CID 63053189
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
5-(1H-benzimidazol-2-ylsulfanyl)pentan-2-amine
CID 64621123

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile (CID 43242882) is 3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile is CC(C#N)CSc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile?
The InChIKey is HWOWXWFAXRRNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-8(6-12)7-15-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,7H2,1H3,(H,13,14).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile?
3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile has a molecular weight of 217.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile is sourced from PubChem (CID 43242882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).