1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide

C21H25BrN2O2S — CID 44782319

IUPAC1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide
SMILESBr.COc1ccc2c(c1)nc(SCC(=O)C(C)(C)C)n2Cc1ccccc1
InChIInChI=1S/C21H24N2O2S.BrH/c1-21(2,3)19(24)14-26-20-22-17-12-16(25-4)10-11-18(17)23(20)13-15-8-6-5-7-9-15;/h5-12H,13-14H2,1-4H3;1H
InChIKeyAPBKLVXMKATEIY-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.38
Rot. Bonds6

About 1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide

1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide (PubChem CID 44782319) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide.

Molecular Properties

Compound Name1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide
PubChem CID44782319
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide
SMILESBr.COc1ccc2c(c1)nc(SCC(=O)C(C)(C)C)n2Cc1ccccc1
InChIInChI=1S/C21H24N2O2S.BrH/c1-21(2,3)19(24)14-26-20-22-17-12-16(25-4)10-11-18(17)23(20)13-15-8-6-5-7-9-15;/h5-12H,13-14H2,1-4H3;1H
InChIKeyAPBKLVXMKATEIY-UHFFFAOYSA-N
XLogP5.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide?
The IUPAC name of 1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide (CID 44782319) is 1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide.
What is the SMILES notation for 1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide?
The canonical SMILES for 1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide is Br.COc1ccc2c(c1)nc(SCC(=O)C(C)(C)C)n2Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide?
The InChIKey is APBKLVXMKATEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S.BrH/c1-21(2,3)19(24)14-26-20-22-17-12-16(25-4)10-11-18(17)23(20)13-15-8-6-5-7-9-15;/h5-12H,13-14H2,1-4H3;1H.
What are the key properties of 1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide?
1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide has a molecular weight of 449.41 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-methoxybenzimidazol-2-yl)sulfanyl-3,3-dimethylbutan-2-one;hydrobromide is sourced from PubChem (CID 44782319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).