3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile

C13H13N3S — CID 104712309

IUPAC3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile
SMILESCn1c(C2CCCS2)nc2ccc(C#N)cc21
InChIInChI=1S/C13H13N3S/c1-16-11-7-9(8-14)4-5-10(11)15-13(16)12-3-2-6-17-12/h4-5,7,12H,2-3,6H2,1H3
InChIKeyLYAHWPBRRJURGO-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.01
Rot. Bonds1

About 3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile

3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile (PubChem CID 104712309) has the molecular formula C13H13N3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile
PubChem CID104712309
Molecular FormulaC13H13N3S
Molecular Weight243.33 g/mol
Exact Mass243.08
IUPAC Name3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile
SMILESCn1c(C2CCCS2)nc2ccc(C#N)cc21
InChIInChI=1S/C13H13N3S/c1-16-11-7-9(8-14)4-5-10(11)15-13(16)12-3-2-6-17-12/h4-5,7,12H,2-3,6H2,1H3
InChIKeyLYAHWPBRRJURGO-UHFFFAOYSA-N
XLogP3.01
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,4-difluorocyclohexyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712275
3-methyl-2-piperidin-2-ylbenzimidazole-5-carbonitrile
CID 84629728
3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile
CID 113444337
2-(cyclopropylmethyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712508
2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 113444546
3-(thiolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392565
1-methyl-2-(2-methylcyclopropyl)benzimidazole-5-carbonitrile
CID 65034874
2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715901
2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715900
3-methyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104712445
3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile
CID 143699867
3-methyl-2-(trifluoromethyl)benzimidazole-5-carbonitrile
CID 68973116

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile (CID 104712309) is 3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile is Cn1c(C2CCCS2)nc2ccc(C#N)cc21.
What is the InChIKey of 3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile?
The InChIKey is LYAHWPBRRJURGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-16-11-7-9(8-14)4-5-10(11)15-13(16)12-3-2-6-17-12/h4-5,7,12H,2-3,6H2,1H3.
What are the key properties of 3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile?
3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile has a molecular weight of 243.33 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104712309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).