2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide

C13H13N3O2S — CID 63638435

IUPAC2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide
SMILESNC(=S)Cc1nc2ccccc2n1C1CCOC1=O
InChIInChI=1S/C13H13N3O2S/c14-11(19)7-12-15-8-3-1-2-4-9(8)16(12)10-5-6-18-13(10)17/h1-4,10H,5-7H2,(H2,14,19)
InChIKeyYDNNXTCINWEDKI-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.35
Rot. Bonds3

About 2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide

2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide (PubChem CID 63638435) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide.

Molecular Properties

Compound Name2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide
PubChem CID63638435
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide
SMILESNC(=S)Cc1nc2ccccc2n1C1CCOC1=O
InChIInChI=1S/C13H13N3O2S/c14-11(19)7-12-15-8-3-1-2-4-9(8)16(12)10-5-6-18-13(10)17/h1-4,10H,5-7H2,(H2,14,19)
InChIKeyYDNNXTCINWEDKI-UHFFFAOYSA-N
XLogP1.35
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide?
The IUPAC name of 2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide (CID 63638435) is 2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide.
What is the SMILES notation for 2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide?
The canonical SMILES for 2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide is NC(=S)Cc1nc2ccccc2n1C1CCOC1=O.
What is the InChIKey of 2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide?
The InChIKey is YDNNXTCINWEDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c14-11(19)7-12-15-8-3-1-2-4-9(8)16(12)10-5-6-18-13(10)17/h1-4,10H,5-7H2,(H2,14,19).
What are the key properties of 2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide?
2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide has a molecular weight of 275.33 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-oxooxolan-3-yl)benzimidazol-2-yl]ethanethioamide is sourced from PubChem (CID 63638435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).