3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione

C18H17N3O3S — CID 135659329

IUPAC3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
SMILESCOc1cc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc(OC)c1O
InChIInChI=1S/C18H17N3O3S/c1-23-15-8-12(9-16(24-2)17(15)22)10-19-21-11-14(20-18(21)25)13-6-4-3-5-7-13/h3-11,22H,1-2H3,(H,20,25)/b19-10+
InChIKeyWFNFYMSRFRXZNX-VXLYETTFSA-N
MW355.42 g/mol
LogP3.82
Rot. Bonds5

About 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione

3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione (PubChem CID 135659329) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
PubChem CID135659329
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
SMILESCOc1cc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc(OC)c1O
InChIInChI=1S/C18H17N3O3S/c1-23-15-8-12(9-16(24-2)17(15)22)10-19-21-11-14(20-18(21)25)13-6-4-3-5-7-13/h3-11,22H,1-2H3,(H,20,25)/b19-10+
InChIKeyWFNFYMSRFRXZNX-VXLYETTFSA-N
XLogP3.82
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2,6-dimethoxyphenol
CID 135548689
5-phenyl-4-{[(E)-(3,4,5-trimethoxyphenyl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 6860841
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2-methoxy-phenol
CID 135470813
1-[(3-Hydroxy-4-methoxy-benzylidene)amino]-4-phenyl-4-imidazoline-2-thione
CID 16242140
4-(3-hydroxy-4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 25111255
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2,6-dimethoxy-phenol
CID 135470805
(2E)-2-(4-hydroxy-3-methoxybenzylidene)-N-(4-methoxybenzyl)hydrazinecarbothioamide
CID 135517041
1-(2-phenylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9584575
3,4,5-Trimethoxybenzaldehyde N-phenylthiosemicarbazone
CID 7575253
5-(4-Hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 137175237
4-(((3-Mercapto-5-(4-meo-PH)-4H-1,2,4-triazol-4-YL)imino)ME)-2,6-dimethoxyphenol
CID 135651580
4-Benzyl-5-((3,4,5-trimethoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 16458585

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione (CID 135659329) is 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione is COc1cc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc(OC)c1O.
What is the InChIKey of 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione?
The InChIKey is WFNFYMSRFRXZNX-VXLYETTFSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-23-15-8-12(9-16(24-2)17(15)22)10-19-21-11-14(20-18(21)25)13-6-4-3-5-7-13/h3-11,22H,1-2H3,(H,20,25)/b19-10+.
What are the key properties of 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione?
3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione has a molecular weight of 355.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 135659329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).