1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one

C17H18N2OS — CID 116621256

IUPAC1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one
SMILESCCn1c(=O)n(CCSc2ccccc2)c2ccccc21
InChIInChI=1S/C17H18N2OS/c1-2-18-15-10-6-7-11-16(15)19(17(18)20)12-13-21-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyIWLPBYCSORFYEB-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.62
Rot. Bonds5

About 1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one

1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one (PubChem CID 116621256) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one
PubChem CID116621256
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one
SMILESCCn1c(=O)n(CCSc2ccccc2)c2ccccc21
InChIInChI=1S/C17H18N2OS/c1-2-18-15-10-6-7-11-16(15)19(17(18)20)12-13-21-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyIWLPBYCSORFYEB-UHFFFAOYSA-N
XLogP3.62
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one?
The IUPAC name of 1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one (CID 116621256) is 1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one.
What is the SMILES notation for 1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one?
The canonical SMILES for 1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one is CCn1c(=O)n(CCSc2ccccc2)c2ccccc21.
What is the InChIKey of 1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one?
The InChIKey is IWLPBYCSORFYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-2-18-15-10-6-7-11-16(15)19(17(18)20)12-13-21-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3.
What are the key properties of 1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one?
1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one has a molecular weight of 298.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenylsulfanylethyl)benzimidazol-2-one is sourced from PubChem (CID 116621256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).