2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile

C13H14N4O2S — CID 104714851

IUPAC2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(N)n(C3CCS(=O)(=O)CC3)c2c1
InChIInChI=1S/C13H14N4O2S/c14-8-9-1-2-11-12(7-9)17(13(15)16-11)10-3-5-20(18,19)6-4-10/h1-2,7,10H,3-6H2,(H2,15,16)
InChIKeyPUFMXCKVUBYULT-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.24
Rot. Bonds1

About 2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile

2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile (PubChem CID 104714851) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile
PubChem CID104714851
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(N)n(C3CCS(=O)(=O)CC3)c2c1
InChIInChI=1S/C13H14N4O2S/c14-8-9-1-2-11-12(7-9)17(13(15)16-11)10-3-5-20(18,19)6-4-10/h1-2,7,10H,3-6H2,(H2,15,16)
InChIKeyPUFMXCKVUBYULT-UHFFFAOYSA-N
XLogP1.24
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile
CID 104715045
2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile
CID 104714978
2-amino-3-cyclopropylbenzimidazole-5-carboxylic acid
CID 84785186
2-amino-3-cyclobutylbenzimidazole-5-carbonitrile;(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
CID 159736376
2-(2-chloroethyl)-3-cyclopentylbenzimidazole-5-carbonitrile
CID 104715274
2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile
CID 104715434
7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine
CID 43662181
1-cyclopropyl-2-methylbenzimidazole-5-carbonitrile
CID 28693642
2-amino-3-(2-chloro-4-cyanophenyl)benzimidazole-5-carbonitrile
CID 107809125
2-amino-3-(2,4,6-trifluorophenyl)benzimidazole-5-carbonitrile
CID 104715108
6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine
CID 116738011
1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine
CID 63923575

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile (CID 104714851) is 2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile is N#Cc1ccc2nc(N)n(C3CCS(=O)(=O)CC3)c2c1.
What is the InChIKey of 2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile?
The InChIKey is PUFMXCKVUBYULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c14-8-9-1-2-11-12(7-9)17(13(15)16-11)10-3-5-20(18,19)6-4-10/h1-2,7,10H,3-6H2,(H2,15,16).
What are the key properties of 2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile?
2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile has a molecular weight of 290.35 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).