3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one

C20H22N4O2S — CID 2088593

IUPAC3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C20H22N4O2S/c25-19-21-15-7-1-3-9-17(15)23(19)11-5-13-27-14-6-12-24-18-10-4-2-8-16(18)22-20(24)26/h1-4,7-10H,5-6,11-14H2,(H,21,25)(H,22,26)
InChIKeyOHWBFFZQCXSIBU-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.19
Rot. Bonds8

About 3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one

3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one (PubChem CID 2088593) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one
PubChem CID2088593
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C20H22N4O2S/c25-19-21-15-7-1-3-9-17(15)23(19)11-5-13-27-14-6-12-24-18-10-4-2-8-16(18)22-20(24)26/h1-4,7-10H,5-6,11-14H2,(H,21,25)(H,22,26)
InChIKeyOHWBFFZQCXSIBU-UHFFFAOYSA-N
XLogP3.19
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one (CID 2088593) is 3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCSCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one?
The InChIKey is OHWBFFZQCXSIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c25-19-21-15-7-1-3-9-17(15)23(19)11-5-13-27-14-6-12-24-18-10-4-2-8-16(18)22-20(24)26/h1-4,7-10H,5-6,11-14H2,(H,21,25)(H,22,26).
What are the key properties of 3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one?
3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one has a molecular weight of 382.49 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 2088593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).