2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole

C16H16FN3S — CID 58056769

IUPAC2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole
SMILESCc1ccc2c(c1)nc(-c1ccncc1SCCF)n2C
InChIInChI=1S/C16H16FN3S/c1-11-3-4-14-13(9-11)19-16(20(14)2)12-5-7-18-10-15(12)21-8-6-17/h3-5,7,9-10H,6,8H2,1-2H3
InChIKeyNTMSEPLYPRYFBO-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.01
Rot. Bonds4

About 2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole

2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole (PubChem CID 58056769) has the molecular formula C16H16FN3S and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole.

Molecular Properties

Compound Name2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole
PubChem CID58056769
Molecular FormulaC16H16FN3S
Molecular Weight301.39 g/mol
Exact Mass301.10
IUPAC Name2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole
SMILESCc1ccc2c(c1)nc(-c1ccncc1SCCF)n2C
InChIInChI=1S/C16H16FN3S/c1-11-3-4-14-13(9-11)19-16(20(14)2)12-5-7-18-10-15(12)21-8-6-17/h3-5,7,9-10H,6,8H2,1-2H3
InChIKeyNTMSEPLYPRYFBO-UHFFFAOYSA-N
XLogP4.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole?
The IUPAC name of 2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole (CID 58056769) is 2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole.
What is the SMILES notation for 2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole?
The canonical SMILES for 2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole is Cc1ccc2c(c1)nc(-c1ccncc1SCCF)n2C.
What is the InChIKey of 2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole?
The InChIKey is NTMSEPLYPRYFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3S/c1-11-3-4-14-13(9-11)19-16(20(14)2)12-5-7-18-10-15(12)21-8-6-17/h3-5,7,9-10H,6,8H2,1-2H3.
What are the key properties of 2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole?
2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole has a molecular weight of 301.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluoroethylsulfanyl)-4-pyridinyl]-1,5-dimethylbenzimidazole is sourced from PubChem (CID 58056769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).