3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one

C13H17N3O2S — CID 123466898

IUPAC3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one
SMILES[H]/N=C1\N(C)CC(=O)N1Cc1ccc(C(O)CS)cc1
InChIInChI=1S/C13H17N3O2S/c1-15-7-12(18)16(13(15)14)6-9-2-4-10(5-3-9)11(17)8-19/h2-5,11,14,17,19H,6-8H2,1H3/b14-13+
InChIKeyQUEWIBZRENOITH-BUHFOSPRSA-N
MW279.37 g/mol
LogP0.86
Rot. Bonds4

About 3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one

3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one (PubChem CID 123466898) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one.

Molecular Properties

Compound Name3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one
PubChem CID123466898
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one
SMILES[H]/N=C1\N(C)CC(=O)N1Cc1ccc(C(O)CS)cc1
InChIInChI=1S/C13H17N3O2S/c1-15-7-12(18)16(13(15)14)6-9-2-4-10(5-3-9)11(17)8-19/h2-5,11,14,17,19H,6-8H2,1H3/b14-13+
InChIKeyQUEWIBZRENOITH-BUHFOSPRSA-N
XLogP0.86
TPSA67.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one
CID 154768733
4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoic acid;hydrobromide
CID 126796938
2-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 154768732
1-butyl-4-methyl-3H-quinoxalin-2-one
CID 117006618
1-(methoxymethyl)-4-methyl-3H-quinoxalin-2-one
CID 121219968
4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoic acid;4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid
CID 70477882
1-ethyl-4-methyl-7-propan-2-yl-3H-quinoxalin-2-one
CID 153308057
3-(2-hydroxy-2-naphthalen-2-ylethyl)-1-methylimidazolidine-2,4-dione
CID 60969409
1-[(4-propan-2-ylphenyl)methyl]-3H-indol-2-one
CID 82091764
1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
CID 169159941
3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-1-methylimidazolidine-2,4-dione
CID 95156461
7-bromo-1-(2-hydroxyethyl)-4-methyl-3H-quinoxalin-2-one
CID 117030398

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one?
The IUPAC name of 3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one (CID 123466898) is 3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one.
What is the SMILES notation for 3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one?
The canonical SMILES for 3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one is [H]/N=C1\N(C)CC(=O)N1Cc1ccc(C(O)CS)cc1.
What is the InChIKey of 3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one?
The InChIKey is QUEWIBZRENOITH-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-15-7-12(18)16(13(15)14)6-9-2-4-10(5-3-9)11(17)8-19/h2-5,11,14,17,19H,6-8H2,1H3/b14-13+.
What are the key properties of 3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one?
3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one has a molecular weight of 279.37 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-hydroxy-2-sulfanylethyl)phenyl]methyl]-2-imino-1-methylimidazolidin-4-one is sourced from PubChem (CID 123466898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).