5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one

C12H12N4OS — CID 116879340

IUPAC5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(-c3cnc(CCS)[nH]3)cc2[nH]1
InChIInChI=1S/C12H12N4OS/c17-12-15-8-2-1-7(5-9(8)16-12)10-6-13-11(14-10)3-4-18/h1-2,5-6,18H,3-4H2,(H,13,14)(H2,15,16,17)
InChIKeyVOAXTBMRZINQLL-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.72
Rot. Bonds3

About 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one

5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 116879340) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID116879340
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(-c3cnc(CCS)[nH]3)cc2[nH]1
InChIInChI=1S/C12H12N4OS/c17-12-15-8-2-1-7(5-9(8)16-12)10-6-13-11(14-10)3-4-18/h1-2,5-6,18H,3-4H2,(H,13,14)(H2,15,16,17)
InChIKeyVOAXTBMRZINQLL-UHFFFAOYSA-N
XLogP1.72
TPSA77.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one (CID 116879340) is 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(-c3cnc(CCS)[nH]3)cc2[nH]1.
What is the InChIKey of 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is VOAXTBMRZINQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c17-12-15-8-2-1-7(5-9(8)16-12)10-6-13-11(14-10)3-4-18/h1-2,5-6,18H,3-4H2,(H,13,14)(H2,15,16,17).
What are the key properties of 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one?
5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 260.32 g/mol, XLogP of 1.72, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 116879340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).