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

C11H12N2O2S — CID 854033

IUPAC(5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)[C@H](Cc2ccc(O)cc2)NC1=S
InChIInChI=1S/C11H12N2O2S/c1-13-10(15)9(12-11(13)16)6-7-2-4-8(14)5-3-7/h2-5,9,14H,6H2,1H3,(H,12,16)/t9-/m0/s1
InChIKeyVYIBESPZQFAJRM-VIFPVBQESA-N
MW236.30 g/mol
LogP0.65
Rot. Bonds2

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

(5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 854033) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is (5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID854033
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name(5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)[C@H](Cc2ccc(O)cc2)NC1=S
InChIInChI=1S/C11H12N2O2S/c1-13-10(15)9(12-11(13)16)6-7-2-4-8(14)5-3-7/h2-5,9,14H,6H2,1H3,(H,12,16)/t9-/m0/s1
InChIKeyVYIBESPZQFAJRM-VIFPVBQESA-N
XLogP0.65
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
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

5-[(4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 73321398
(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
actinium;(5S)-5-[(4-hydroxyphenyl)methyl]-3-methylimidazolidin-4-one
CID 59883958
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
CID 3487246
3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate
CID 4149053
(3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 146035899
1-benzyl-3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59324773
(3S)-3-[(4-fluorophenyl)methyl]-1-methyl-3,4-dihydroquinoxalin-2-one
CID 121274986
(5S)-1-acetyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 56949629
(3S,6S)-3-[(3-bromo-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 146020569
2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
CID 171116511

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 854033) is (5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)[C@H](Cc2ccc(O)cc2)NC1=S.
What is the InChIKey of (5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VYIBESPZQFAJRM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-13-10(15)9(12-11(13)16)6-7-2-4-8(14)5-3-7/h2-5,9,14H,6H2,1H3,(H,12,16)/t9-/m0/s1.
What are the key properties of (5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
(5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 236.30 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 854033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).