3-amino-5-phenyl-1H-imidazole-2-thione

C9H9N3S — CID 3745694

IUPAC3-amino-5-phenyl-1H-imidazole-2-thione
SMILESNn1cc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C9H9N3S/c10-12-6-8(11-9(12)13)7-4-2-1-3-5-7/h1-6H,10H2,(H,11,13)
InChIKeyZDIHAIJCTCESGY-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.93
Rot. Bonds1

About 3-amino-5-phenyl-1H-imidazole-2-thione

3-amino-5-phenyl-1H-imidazole-2-thione (PubChem CID 3745694) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 3-amino-5-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-amino-5-phenyl-1H-imidazole-2-thione
PubChem CID3745694
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name3-amino-5-phenyl-1H-imidazole-2-thione
SMILESNn1cc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C9H9N3S/c10-12-6-8(11-9(12)13)7-4-2-1-3-5-7/h1-6H,10H2,(H,11,13)
InChIKeyZDIHAIJCTCESGY-UHFFFAOYSA-N
XLogP1.93
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-amino-5-phenyl-1H-imidazole-2-thione (CID 3745694) is 3-amino-5-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-amino-5-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-amino-5-phenyl-1H-imidazole-2-thione is Nn1cc(-c2ccccc2)[nH]c1=S.
What is the InChIKey of 3-amino-5-phenyl-1H-imidazole-2-thione?
The InChIKey is ZDIHAIJCTCESGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c10-12-6-8(11-9(12)13)7-4-2-1-3-5-7/h1-6H,10H2,(H,11,13).
What are the key properties of 3-amino-5-phenyl-1H-imidazole-2-thione?
3-amino-5-phenyl-1H-imidazole-2-thione has a molecular weight of 191.26 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 3745694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).