2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile

C13H14N4S — CID 113444546

IUPAC2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(N)n(CC3CCCS3)c2c1
InChIInChI=1S/C13H14N4S/c14-7-9-3-4-11-12(6-9)17(13(15)16-11)8-10-2-1-5-18-10/h3-4,6,10H,1-2,5,8H2,(H2,15,16)
InChIKeyGDYKOSRLKOJVJM-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.39
Rot. Bonds2

About 2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile

2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile (PubChem CID 113444546) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
PubChem CID113444546
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(N)n(CC3CCCS3)c2c1
InChIInChI=1S/C13H14N4S/c14-7-9-3-4-11-12(6-9)17(13(15)16-11)8-10-2-1-5-18-10/h3-4,6,10H,1-2,5,8H2,(H2,15,16)
InChIKeyGDYKOSRLKOJVJM-UHFFFAOYSA-N
XLogP2.39
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715900
2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715901
1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 80613166
2-amino-3-(3-cyclopentylpropyl)benzimidazole-5-carbonitrile
CID 106008067
5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 83003474
5-bromo-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazol-2-amine
CID 80585657
5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 80612024
2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile
CID 113444574
5-bromo-6-fluoro-1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 80612265
2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 104714701
3-methyl-2-(thiolan-2-yl)benzimidazole-5-carbonitrile
CID 104712309
2-amino-3-(1,3-thiazol-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104714921

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile (CID 113444546) is 2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile is N#Cc1ccc2nc(N)n(CC3CCCS3)c2c1.
What is the InChIKey of 2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile?
The InChIKey is GDYKOSRLKOJVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c14-7-9-3-4-11-12(6-9)17(13(15)16-11)8-10-2-1-5-18-10/h3-4,6,10H,1-2,5,8H2,(H2,15,16).
What are the key properties of 2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile?
2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile has a molecular weight of 258.35 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 113444546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).