2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole

C18H19N3S — CID 57325070

IUPAC2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole
SMILESCC(Sc1nc2cc3c(cc2[nH]1)CCCC3)c1ccccn1
InChIInChI=1S/C18H19N3S/c1-12(15-8-4-5-9-19-15)22-18-20-16-10-13-6-2-3-7-14(13)11-17(16)21-18/h4-5,8-12H,2-3,6-7H2,1H3,(H,20,21)
InChIKeyGTAUENYLEIFDGY-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.69
Rot. Bonds3

About 2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole

2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole (PubChem CID 57325070) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole.

Molecular Properties

Compound Name2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole
PubChem CID57325070
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole
SMILESCC(Sc1nc2cc3c(cc2[nH]1)CCCC3)c1ccccn1
InChIInChI=1S/C18H19N3S/c1-12(15-8-4-5-9-19-15)22-18-20-16-10-13-6-2-3-7-14(13)11-17(16)21-18/h4-5,8-12H,2-3,6-7H2,1H3,(H,20,21)
InChIKeyGTAUENYLEIFDGY-UHFFFAOYSA-N
XLogP4.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole?
The IUPAC name of 2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole (CID 57325070) is 2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole.
What is the SMILES notation for 2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole?
The canonical SMILES for 2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole is CC(Sc1nc2cc3c(cc2[nH]1)CCCC3)c1ccccn1.
What is the InChIKey of 2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole?
The InChIKey is GTAUENYLEIFDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-12(15-8-4-5-9-19-15)22-18-20-16-10-13-6-2-3-7-14(13)11-17(16)21-18/h4-5,8-12H,2-3,6-7H2,1H3,(H,20,21).
What are the key properties of 2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole?
2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole has a molecular weight of 309.44 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole is sourced from PubChem (CID 57325070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).