3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one

C17H16N2O2S — CID 2856381

IUPAC3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(Cc2ccc(O)cc2)NC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H16N2O2S/c20-14-8-6-12(7-9-14)10-15-16(21)19(17(22)18-15)11-13-4-2-1-3-5-13/h1-9,15,20H,10-11H2,(H,18,22)
InChIKeyDMMKBZDAVZQUAL-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.22
Rot. Bonds4

About 3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one

3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2856381) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID2856381
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(Cc2ccc(O)cc2)NC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H16N2O2S/c20-14-8-6-12(7-9-14)10-15-16(21)19(17(22)18-15)11-13-4-2-1-3-5-13/h1-9,15,20H,10-11H2,(H,18,22)
InChIKeyDMMKBZDAVZQUAL-UHFFFAOYSA-N
XLogP2.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 2856381) is 3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one is O=C1C(Cc2ccc(O)cc2)NC(=S)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DMMKBZDAVZQUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-14-8-6-12(7-9-14)10-15-16(21)19(17(22)18-15)11-13-4-2-1-3-5-13/h1-9,15,20H,10-11H2,(H,18,22).
What are the key properties of 3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 312.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2856381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).