4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione

C10H9ClN2S — CID 3022081

IUPAC4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione
SMILESS=c1[nH]cc(Cc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C10H9ClN2S/c11-8-3-1-7(2-4-8)5-9-6-12-10(14)13-9/h1-4,6H,5H2,(H2,12,13,14)
InChIKeyUTRATPYFFGDPIL-UHFFFAOYSA-N
MW224.72 g/mol
LogP3.32
Rot. Bonds2

About 4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione

4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione (PubChem CID 3022081) has the molecular formula C10H9ClN2S and a molecular weight of 224.72 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione
PubChem CID3022081
Molecular FormulaC10H9ClN2S
Molecular Weight224.72 g/mol
Exact Mass224.02
IUPAC Name4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione
SMILESS=c1[nH]cc(Cc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C10H9ClN2S/c11-8-3-1-7(2-4-8)5-9-6-12-10(14)13-9/h1-4,6H,5H2,(H2,12,13,14)
InChIKeyUTRATPYFFGDPIL-UHFFFAOYSA-N
XLogP3.32
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.72
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione (CID 3022081) is 4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione is S=c1[nH]cc(Cc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is UTRATPYFFGDPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2S/c11-8-3-1-7(2-4-8)5-9-6-12-10(14)13-9/h1-4,6H,5H2,(H2,12,13,14).
What are the key properties of 4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione?
4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 224.72 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 3022081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).