3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione

C10H7Cl3N2S — CID 15124071

IUPAC3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl3N2S/c11-6-3-8(12)7(9(13)4-6)5-15-2-1-14-10(15)16/h1-4H,5H2,(H,14,16)
InChIKeyMWILGOCJXUXOHZ-UHFFFAOYSA-N
MW293.61 g/mol
LogP4.55
Rot. Bonds2

About 3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione

3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione (PubChem CID 15124071) has the molecular formula C10H7Cl3N2S and a molecular weight of 293.61 g/mol. Its IUPAC name is 3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione
PubChem CID15124071
Molecular FormulaC10H7Cl3N2S
Molecular Weight293.61 g/mol
Exact Mass291.94
IUPAC Name3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl3N2S/c11-6-3-8(12)7(9(13)4-6)5-15-2-1-14-10(15)16/h1-4H,5H2,(H,14,16)
InChIKeyMWILGOCJXUXOHZ-UHFFFAOYSA-N
XLogP4.55
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione (CID 15124071) is 3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione is S=c1[nH]ccn1Cc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione?
The InChIKey is MWILGOCJXUXOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3N2S/c11-6-3-8(12)7(9(13)4-6)5-15-2-1-14-10(15)16/h1-4H,5H2,(H,14,16).
What are the key properties of 3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione?
3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione has a molecular weight of 293.61 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trichlorophenyl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 15124071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).