3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one

C12H14N2O2S — CID 3619280

IUPAC3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(O)C1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C12H14N2O2S/c1-8(15)10-11(16)14(12(17)13-10)7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H,13,17)
InChIKeyKVDJXZDCHLLMMB-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.65
Rot. Bonds3

About 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one

3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 3619280) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID3619280
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(O)C1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C12H14N2O2S/c1-8(15)10-11(16)14(12(17)13-10)7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H,13,17)
InChIKeyKVDJXZDCHLLMMB-UHFFFAOYSA-N
XLogP0.65
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 7129188
2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid
CID 739266
(5R)-5-[(1S)-1-hydroxyethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 932985
3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 17394339
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 98056412
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461293
3-benzyl-2-methylidene-5-(2-methylpropyl)imidazolidin-4-one
CID 142133732
(5R)-3-(2,2-diphenylethyl)-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 26684421
3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78204427
4-benzyl-N-tert-butyl-3-oxo-6-phenyl-2-propan-2-yl-1,2-dihydropyrazine-5-carboxamide
CID 78152356
2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one
CID 19424410

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one (CID 3619280) is 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one is CC(O)C1NC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KVDJXZDCHLLMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8(15)10-11(16)14(12(17)13-10)7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H,13,17).
What are the key properties of 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one?
3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 250.32 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3619280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).