3-(4-phosphanylphenyl)-1H-imidazole-2-thione

C9H9N2PS — CID 144612494

IUPAC3-(4-phosphanylphenyl)-1H-imidazole-2-thione
SMILESPc1ccc(-n2cc[nH]c2=S)cc1
InChIInChI=1S/C9H9N2PS/c12-8-3-1-7(2-4-8)11-6-5-10-9(11)13/h1-6H,12H2,(H,10,13)
InChIKeyKJUPQAZFVNTNTB-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.04
Rot. Bonds1

About 3-(4-phosphanylphenyl)-1H-imidazole-2-thione

3-(4-phosphanylphenyl)-1H-imidazole-2-thione (PubChem CID 144612494) has the molecular formula C9H9N2PS and a molecular weight of 208.23 g/mol. Its IUPAC name is 3-(4-phosphanylphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-phosphanylphenyl)-1H-imidazole-2-thione
PubChem CID144612494
Molecular FormulaC9H9N2PS
Molecular Weight208.23 g/mol
Exact Mass208.02
IUPAC Name3-(4-phosphanylphenyl)-1H-imidazole-2-thione
SMILESPc1ccc(-n2cc[nH]c2=S)cc1
InChIInChI=1S/C9H9N2PS/c12-8-3-1-7(2-4-8)11-6-5-10-9(11)13/h1-6H,12H2,(H,10,13)
InChIKeyKJUPQAZFVNTNTB-UHFFFAOYSA-N
XLogP2.04
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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-phosphanylphenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4-phosphanylphenyl)-1H-imidazole-2-thione (CID 144612494) is 3-(4-phosphanylphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-phosphanylphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-phosphanylphenyl)-1H-imidazole-2-thione is Pc1ccc(-n2cc[nH]c2=S)cc1.
What is the InChIKey of 3-(4-phosphanylphenyl)-1H-imidazole-2-thione?
The InChIKey is KJUPQAZFVNTNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N2PS/c12-8-3-1-7(2-4-8)11-6-5-10-9(11)13/h1-6H,12H2,(H,10,13).
What are the key properties of 3-(4-phosphanylphenyl)-1H-imidazole-2-thione?
3-(4-phosphanylphenyl)-1H-imidazole-2-thione has a molecular weight of 208.23 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phosphanylphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 144612494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).