S-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate

C14H15N3O4S — CID 152763907

IUPACS-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate
SMILESCC(=O)SCC1NC(=O)N(c2ccc(C(C)=NO)cc2)C1=O
InChIInChI=1S/C14H15N3O4S/c1-8(16-21)10-3-5-11(6-4-10)17-13(19)12(15-14(17)20)7-22-9(2)18/h3-6,12,21H,7H2,1-2H3,(H,15,20)
InChIKeyCDDWYMHDQVNMFS-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.59
Rot. Bonds4

About S-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate

S-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate (PubChem CID 152763907) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is S-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate
PubChem CID152763907
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC NameS-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate
SMILESCC(=O)SCC1NC(=O)N(c2ccc(C(C)=NO)cc2)C1=O
InChIInChI=1S/C14H15N3O4S/c1-8(16-21)10-3-5-11(6-4-10)17-13(19)12(15-14(17)20)7-22-9(2)18/h3-6,12,21H,7H2,1-2H3,(H,15,20)
InChIKeyCDDWYMHDQVNMFS-UHFFFAOYSA-N
XLogP1.59
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate (CID 152763907) is S-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate is CC(=O)SCC1NC(=O)N(c2ccc(C(C)=NO)cc2)C1=O.
What is the InChIKey of S-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate?
The InChIKey is CDDWYMHDQVNMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-8(16-21)10-3-5-11(6-4-10)17-13(19)12(15-14(17)20)7-22-9(2)18/h3-6,12,21H,7H2,1-2H3,(H,15,20).
What are the key properties of S-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate?
S-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate has a molecular weight of 321.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,5-dioxoimidazolidin-4-yl]methyl] ethanethioate is sourced from PubChem (CID 152763907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).