2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid

C12H12N2O3S2 — CID 58811297

IUPAC2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid
SMILESO=C(O)SCCC1NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C12H12N2O3S2/c15-10-9(6-7-19-12(16)17)13-11(18)14(10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,16,17)
InChIKeyFINYYRZMYGHTPH-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.08
Rot. Bonds4

About 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid

2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid (PubChem CID 58811297) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid.

Molecular Properties

Compound Name2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid
PubChem CID58811297
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid
SMILESO=C(O)SCCC1NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C12H12N2O3S2/c15-10-9(6-7-19-12(16)17)13-11(18)14(10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,16,17)
InChIKeyFINYYRZMYGHTPH-UHFFFAOYSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phenylthiohydantoin
CID 700731
5-(Benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2872315
5-(2-(Methylthio)ethyl)-3-phenyl-2-thioxoimidazolidin-4-one
CID 2872023
5-Oxo-1-phenyl-2-thioxo-4-imidazolidineacetic acid
CID 2871997
5-Methyl-3-phenyl-2-thioxoimidazolidin-4-one
CID 2872314
5-Oxo-1-phenyl-2-thioxo-4-imidazolidinepropanoic acid
CID 2872155
3-Phenyl-5-(propan-2-yl)-2-sulfanyl-3,5-dihydro-4H-imidazol-4-one
CID 2831422
5-(2-Methylpropyl)-3-phenyl-2-thioxoimidazolidin-4-one
CID 3034585
5-(Hydroxymethyl)-3-phenyl-2-thioxoimidazolidin-4-one
CID 3034588
Hydantoin, 5-(2-methylthioethyl)-3-phenyl-
CID 91203
5-Oxo-1-phenyl-2-thioxoimidazolidine-4-propionamide
CID 3034583
1-(4-(5-Oxo-1-phenyl-2-thioxoimidazolidin-4-yl)butyl)-3-phenylthiourea
CID 3034586

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid?
The IUPAC name of 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid (CID 58811297) is 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid.
What is the SMILES notation for 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid?
The canonical SMILES for 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid is O=C(O)SCCC1NC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid?
The InChIKey is FINYYRZMYGHTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c15-10-9(6-7-19-12(16)17)13-11(18)14(10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,16,17).
What are the key properties of 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid?
2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid has a molecular weight of 296.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid is sourced from PubChem (CID 58811297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).