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

C16H13N3OS — CID 135519977

IUPAC3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
SMILESOc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1
InChIInChI=1S/C16H13N3OS/c20-14-8-6-12(7-9-14)10-17-19-11-15(18-16(19)21)13-4-2-1-3-5-13/h1-11,20H,(H,18,21)/b17-10+
InChIKeyUTGZMTMQRJRNIU-LICLKQGHSA-N
MW295.37 g/mol
LogP3.80
Rot. Bonds3

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

3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione (PubChem CID 135519977) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
PubChem CID135519977
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
SMILESOc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1
InChIInChI=1S/C16H13N3OS/c20-14-8-6-12(7-9-14)10-17-19-11-15(18-16(19)21)13-4-2-1-3-5-13/h1-11,20H,(H,18,21)/b17-10+
InChIKeyUTGZMTMQRJRNIU-LICLKQGHSA-N
XLogP3.80
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione (CID 135519977) is 3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione is Oc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1.
What is the InChIKey of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione?
The InChIKey is UTGZMTMQRJRNIU-LICLKQGHSA-N. The full InChI is InChI=1S/C16H13N3OS/c20-14-8-6-12(7-9-14)10-17-19-11-15(18-16(19)21)13-4-2-1-3-5-13/h1-11,20H,(H,18,21)/b17-10+.
What are the key properties of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione?
3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione has a molecular weight of 295.37 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 135519977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).