5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one

C12H12N2O3S — CID 82997073

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)NC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H12N2O3S/c15-11-10(13-12(18)14-11)7-2-3-8-9(6-7)17-5-1-4-16-8/h2-3,6,10H,1,4-5H2,(H2,13,14,15,18)
InChIKeyKYVCWCXLBGTHJP-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.89
Rot. Bonds1

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 82997073) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID82997073
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)NC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H12N2O3S/c15-11-10(13-12(18)14-11)7-2-3-8-9(6-7)17-5-1-4-16-8/h2-3,6,10H,1,4-5H2,(H2,13,14,15,18)
InChIKeyKYVCWCXLBGTHJP-UHFFFAOYSA-N
XLogP0.89
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 105404308
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione
CID 79317475
[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7799345
5-(4-fluoro-3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 82997208
(4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 7090987
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one
CID 138388244
3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
CID 82082678
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one
CID 66106342
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethylimidazolidin-2-one
CID 116980972
[(4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7797573
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane
CID 80503780
4-(1,3-benzodioxol-5-yl)-8-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 3776369

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one (CID 82997073) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)NC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KYVCWCXLBGTHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-11-10(13-12(18)14-11)7-2-3-8-9(6-7)17-5-1-4-16-8/h2-3,6,10H,1,4-5H2,(H2,13,14,15,18).
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 264.31 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 82997073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).