5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one

C13H12N4OS — CID 3486739

IUPAC5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(Cc2cnc[nH]2)NC(=S)N1c1ccccc1
InChIInChI=1S/C13H12N4OS/c18-12-11(6-9-7-14-8-15-9)16-13(19)17(12)10-4-2-1-3-5-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,19)
InChIKeyBANMZNRKVSFJBK-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.24
Rot. Bonds3

About 5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one

5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 3486739) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID3486739
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(Cc2cnc[nH]2)NC(=S)N1c1ccccc1
InChIInChI=1S/C13H12N4OS/c18-12-11(6-9-7-14-8-15-9)16-13(19)17(12)10-4-2-1-3-5-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,19)
InChIKeyBANMZNRKVSFJBK-UHFFFAOYSA-N
XLogP1.24
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.24
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

Imidazole-4-carboxanilide
CID 312385
1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-phenylimidazolidin-2-one
CID 10563032
1-(1H-imidazol-5-ylmethyl)-3-phenylimidazolidin-2-one
CID 10728865
1,4-Dimethyl-5-(2-oxo-3-phenyl-imidazolidin-1-ylmethyl)-3H-imidazol-1-ium
CID 44342088
[(2-Imidazol-4-ylethyl)amino](phenylamino)methane-1-thione
CID 4344035
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-phenylpropanamide
CID 110837669
US10343992, Example 9
CID 122590517
(2S)-N-[(1S,2S)-1-(benzylcarbamoyl)-2-methyl-butyl]-1-[2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 497073
isovaleryl-His-Ala-Gly-D-Pro-Ile-NHBn
CID 44366451
(2R)-N-[4-(2-amino-1H-imidazol-5-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 76317631
(2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide
CID 67411095
(2S)-2-amino-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)propanamide
CID 83325814

Frequently Asked Questions

What is the IUPAC name of 5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 3486739) is 5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one is O=C1C(Cc2cnc[nH]2)NC(=S)N1c1ccccc1.
What is the InChIKey of 5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BANMZNRKVSFJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c18-12-11(6-9-7-14-8-15-9)16-13(19)17(12)10-4-2-1-3-5-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,19).
What are the key properties of 5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one?
5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 272.33 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3486739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).