5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

C13H13N3OS — CID 2828334

IUPAC5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S
InChIInChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
InChIKeyTXUWMXQFNYDOEZ-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.43
Rot. Bonds2

About 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2828334) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID2828334
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S
InChIInChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
InChIKeyTXUWMXQFNYDOEZ-UHFFFAOYSA-N
XLogP1.43
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 2828334) is 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S.
What is the InChIKey of 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is TXUWMXQFNYDOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18).
What are the key properties of 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one?
5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 259.33 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2828334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).