3-anilino-1H-imidazole-2-thione

C9H9N3S — CID 14922140

IUPAC3-anilino-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Nc1ccccc1
InChIInChI=1S/C9H9N3S/c13-9-10-6-7-12(9)11-8-4-2-1-3-5-8/h1-7,11H,(H,10,13)
InChIKeyZLJNRVFUCFXEFK-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.42
Rot. Bonds2

About 3-anilino-1H-imidazole-2-thione

3-anilino-1H-imidazole-2-thione (PubChem CID 14922140) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 3-anilino-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-anilino-1H-imidazole-2-thione
PubChem CID14922140
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name3-anilino-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Nc1ccccc1
InChIInChI=1S/C9H9N3S/c13-9-10-6-7-12(9)11-8-4-2-1-3-5-8/h1-7,11H,(H,10,13)
InChIKeyZLJNRVFUCFXEFK-UHFFFAOYSA-N
XLogP2.42
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.42
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-anilino-1H-imidazole-2-thione?
The IUPAC name of 3-anilino-1H-imidazole-2-thione (CID 14922140) is 3-anilino-1H-imidazole-2-thione.
What is the SMILES notation for 3-anilino-1H-imidazole-2-thione?
The canonical SMILES for 3-anilino-1H-imidazole-2-thione is S=c1[nH]ccn1Nc1ccccc1.
What is the InChIKey of 3-anilino-1H-imidazole-2-thione?
The InChIKey is ZLJNRVFUCFXEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c13-9-10-6-7-12(9)11-8-4-2-1-3-5-8/h1-7,11H,(H,10,13).
What are the key properties of 3-anilino-1H-imidazole-2-thione?
3-anilino-1H-imidazole-2-thione has a molecular weight of 191.26 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1H-imidazole-2-thione is sourced from PubChem (CID 14922140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).