2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine

C13H17N3O2S — CID 63636344

IUPAC2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine
SMILESNCCc1nc2ccccc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17N3O2S/c14-7-5-13-15-11-3-1-2-4-12(11)16(13)10-6-8-19(17,18)9-10/h1-4,10H,5-9,14H2
InChIKeyXWGACGGVVFLJNX-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.90
Rot. Bonds3

About 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine

2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine (PubChem CID 63636344) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine
PubChem CID63636344
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine
SMILESNCCc1nc2ccccc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17N3O2S/c14-7-5-13-15-11-3-1-2-4-12(11)16(13)10-6-8-19(17,18)9-10/h1-4,10H,5-9,14H2
InChIKeyXWGACGGVVFLJNX-UHFFFAOYSA-N
XLogP0.90
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine?
The IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine (CID 63636344) is 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine.
What is the SMILES notation for 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine?
The canonical SMILES for 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine is NCCc1nc2ccccc2n1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine?
The InChIKey is XWGACGGVVFLJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c14-7-5-13-15-11-3-1-2-4-12(11)16(13)10-6-8-19(17,18)9-10/h1-4,10H,5-9,14H2.
What are the key properties of 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine?
2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine has a molecular weight of 279.36 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine is sourced from PubChem (CID 63636344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).