3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione

C15H13N3S — CID 853539

IUPAC3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione
SMILESNc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1
InChIInChI=1S/C15H13N3S/c16-12-6-8-13(9-7-12)18-10-14(17-15(18)19)11-4-2-1-3-5-11/h1-10H,16H2,(H,17,19)
InChIKeyZSXPZXNNLLYIBO-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.78
Rot. Bonds2

About 3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione

3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione (PubChem CID 853539) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione
PubChem CID853539
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione
SMILESNc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1
InChIInChI=1S/C15H13N3S/c16-12-6-8-13(9-7-12)18-10-14(17-15(18)19)11-4-2-1-3-5-11/h1-10H,16H2,(H,17,19)
InChIKeyZSXPZXNNLLYIBO-UHFFFAOYSA-N
XLogP3.78
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione (CID 853539) is 3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione is Nc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1.
What is the InChIKey of 3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione?
The InChIKey is ZSXPZXNNLLYIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c16-12-6-8-13(9-7-12)18-10-14(17-15(18)19)11-4-2-1-3-5-11/h1-10H,16H2,(H,17,19).
What are the key properties of 3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione?
3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione has a molecular weight of 267.36 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 853539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).