1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one

C17H22N2OS — CID 105114577

IUPAC1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one
SMILESCCn1c(CC(=O)CC2CCSCC2)nc2ccccc21
InChIInChI=1S/C17H22N2OS/c1-2-19-16-6-4-3-5-15(16)18-17(19)12-14(20)11-13-7-9-21-10-8-13/h3-6,13H,2,7-12H2,1H3
InChIKeyIDXYGMVHFPIOBJ-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.70
Rot. Bonds5

About 1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one

1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one (PubChem CID 105114577) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one
PubChem CID105114577
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one
SMILESCCn1c(CC(=O)CC2CCSCC2)nc2ccccc21
InChIInChI=1S/C17H22N2OS/c1-2-19-16-6-4-3-5-15(16)18-17(19)12-14(20)11-13-7-9-21-10-8-13/h3-6,13H,2,7-12H2,1H3
InChIKeyIDXYGMVHFPIOBJ-UHFFFAOYSA-N
XLogP3.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one
CID 91072390
1-(1-ethylbenzimidazol-2-yl)butan-2-one
CID 79754082
1-(1-ethylbenzimidazol-2-yl)-3-(oxolan-2-yl)propan-2-one
CID 79753354
1-(ethylamino)-3-(1-ethylbenzimidazol-2-yl)propan-2-one
CID 116562664
1-cyclopropyl-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine
CID 43655424
1-cyclobutyl-2-(1-ethylbenzimidazol-2-yl)ethanone
CID 79753193
1-(1-ethylbenzimidazol-2-yl)-3,3-dimethylbutan-2-one
CID 79753443
1-(1-ethylbenzimidazol-2-yl)-3-(propylamino)propan-2-one
CID 116562942
1-cycloheptyl-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 115782360
1-(1-aminocyclopentyl)-3-(1-ethylbenzimidazol-2-yl)propan-2-one
CID 116578839
3-amino-3-ethyl-1-(1-ethylbenzimidazol-2-yl)pentan-2-one
CID 116592819
1-(2,2-dimethylcyclopropyl)-2-(1-ethylbenzimidazol-2-yl)ethanone
CID 107003948

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one (CID 105114577) is 1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one is CCn1c(CC(=O)CC2CCSCC2)nc2ccccc21.
What is the InChIKey of 1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one?
The InChIKey is IDXYGMVHFPIOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-2-19-16-6-4-3-5-15(16)18-17(19)12-14(20)11-13-7-9-21-10-8-13/h3-6,13H,2,7-12H2,1H3.
What are the key properties of 1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one?
1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one has a molecular weight of 302.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 105114577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).