2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile

C16H19N3S — CID 81452262

IUPAC2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile
SMILESCC(C)n1c(C2(C)CCCS2)nc2cc(C#N)ccc21
InChIInChI=1S/C16H19N3S/c1-11(2)19-14-6-5-12(10-17)9-13(14)18-15(19)16(3)7-4-8-20-16/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyGKORTEPSWBOVLB-UHFFFAOYSA-N
MW285.42 g/mol
LogP4.23
Rot. Bonds2

About 2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile

2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile (PubChem CID 81452262) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile
PubChem CID81452262
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile
SMILESCC(C)n1c(C2(C)CCCS2)nc2cc(C#N)ccc21
InChIInChI=1S/C16H19N3S/c1-11(2)19-14-6-5-12(10-17)9-13(14)18-15(19)16(3)7-4-8-20-16/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyGKORTEPSWBOVLB-UHFFFAOYSA-N
XLogP4.23
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cycloheptyl-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040645
2-(5-methylthiophen-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040215
2-(3-chloro-4-pyridinyl)-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 66472898
2-(5-ethylthiophen-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040081
2-(2-cyclopentylethyl)-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040168
2-(1-methylpyrazol-4-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040408
2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 114754151
2-(furan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040362
1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile
CID 107941811
2-(1,5-dimethylpyrazol-4-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040549
2-[2-(oxolan-2-yl)ethyl]-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65159598
2-(2,2-dimethylcyclopropyl)-1-(2-methylpropyl)benzimidazole-5-carbonitrile
CID 107003451

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile (CID 81452262) is 2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile is CC(C)n1c(C2(C)CCCS2)nc2cc(C#N)ccc21.
What is the InChIKey of 2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile?
The InChIKey is GKORTEPSWBOVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-11(2)19-14-6-5-12(10-17)9-13(14)18-15(19)16(3)7-4-8-20-16/h5-6,9,11H,4,7-8H2,1-3H3.
What are the key properties of 2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile?
2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile has a molecular weight of 285.42 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylthiolan-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 81452262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).