3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one

C13H19N3OS — CID 66219529

IUPAC3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one
SMILESNCCCSCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C13H19N3OS/c14-7-3-9-18-10-4-8-16-12-6-2-1-5-11(12)15-13(16)17/h1-2,5-6H,3-4,7-10,14H2,(H,15,17)
InChIKeyGHSDUNVEFPUWIA-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.80
Rot. Bonds7

About 3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one

3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one (PubChem CID 66219529) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one
PubChem CID66219529
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one
SMILESNCCCSCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C13H19N3OS/c14-7-3-9-18-10-4-8-16-12-6-2-1-5-11(12)15-13(16)17/h1-2,5-6H,3-4,7-10,14H2,(H,15,17)
InChIKeyGHSDUNVEFPUWIA-UHFFFAOYSA-N
XLogP1.80
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one (CID 66219529) is 3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one is NCCCSCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one?
The InChIKey is GHSDUNVEFPUWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c14-7-3-9-18-10-4-8-16-12-6-2-1-5-11(12)15-13(16)17/h1-2,5-6H,3-4,7-10,14H2,(H,15,17).
What are the key properties of 3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one?
3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one has a molecular weight of 265.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 66219529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).