3-(2,3-dichlorophenyl)-1H-imidazole-2-thione

C9H6Cl2N2S — CID 2725390

IUPAC3-(2,3-dichlorophenyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1cccc(Cl)c1Cl
InChIInChI=1S/C9H6Cl2N2S/c10-6-2-1-3-7(8(6)11)13-5-4-12-9(13)14/h1-5H,(H,12,14)
InChIKeyUQEZJEIWCQNVQU-UHFFFAOYSA-N
MW245.13 g/mol
LogP3.84
Rot. Bonds1

About 3-(2,3-dichlorophenyl)-1H-imidazole-2-thione

3-(2,3-dichlorophenyl)-1H-imidazole-2-thione (PubChem CID 2725390) has the molecular formula C9H6Cl2N2S and a molecular weight of 245.13 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-1H-imidazole-2-thione
PubChem CID2725390
Molecular FormulaC9H6Cl2N2S
Molecular Weight245.13 g/mol
Exact Mass243.96
IUPAC Name3-(2,3-dichlorophenyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1cccc(Cl)c1Cl
InChIInChI=1S/C9H6Cl2N2S/c10-6-2-1-3-7(8(6)11)13-5-4-12-9(13)14/h1-5H,(H,12,14)
InChIKeyUQEZJEIWCQNVQU-UHFFFAOYSA-N
XLogP3.84
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 53.84
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-(2,3-dichlorophenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2,3-dichlorophenyl)-1H-imidazole-2-thione (CID 2725390) is 3-(2,3-dichlorophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,3-dichlorophenyl)-1H-imidazole-2-thione is S=c1[nH]ccn1-c1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenyl)-1H-imidazole-2-thione?
The InChIKey is UQEZJEIWCQNVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2S/c10-6-2-1-3-7(8(6)11)13-5-4-12-9(13)14/h1-5H,(H,12,14).
What are the key properties of 3-(2,3-dichlorophenyl)-1H-imidazole-2-thione?
3-(2,3-dichlorophenyl)-1H-imidazole-2-thione has a molecular weight of 245.13 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 2725390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).