5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

C13H12N2OS — CID 4078254

IUPAC5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)NC1=Cc1ccc2c(c1)CCC2
InChIInChI=1S/C13H12N2OS/c16-12-11(14-13(17)15-12)7-8-4-5-9-2-1-3-10(9)6-8/h4-7H,1-3H2,(H2,14,15,16,17)
InChIKeyDVTCGGHZUJTRKN-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.52
Rot. Bonds1

About 5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 4078254) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID4078254
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)NC1=Cc1ccc2c(c1)CCC2
InChIInChI=1S/C13H12N2OS/c16-12-11(14-13(17)15-12)7-8-4-5-9-2-1-3-10(9)6-8/h4-7H,1-3H2,(H2,14,15,16,17)
InChIKeyDVTCGGHZUJTRKN-UHFFFAOYSA-N
XLogP1.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 4078254) is 5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)NC1=Cc1ccc2c(c1)CCC2.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DVTCGGHZUJTRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c16-12-11(14-13(17)15-12)7-8-4-5-9-2-1-3-10(9)6-8/h4-7H,1-3H2,(H2,14,15,16,17).
What are the key properties of 5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 244.32 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4078254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).