3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione

C11H11ClN2OS — CID 81334543

IUPAC3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione
SMILESCOc1ccc(-n2cc(C)[nH]c2=S)cc1Cl
InChIInChI=1S/C11H11ClN2OS/c1-7-6-14(11(16)13-7)8-3-4-10(15-2)9(12)5-8/h3-6H,1-2H3,(H,13,16)
InChIKeyCQWDUGNJOGSJEO-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.51
Rot. Bonds2

About 3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione

3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione (PubChem CID 81334543) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione
PubChem CID81334543
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione
SMILESCOc1ccc(-n2cc(C)[nH]c2=S)cc1Cl
InChIInChI=1S/C11H11ClN2OS/c1-7-6-14(11(16)13-7)8-3-4-10(15-2)9(12)5-8/h3-6H,1-2H3,(H,13,16)
InChIKeyCQWDUGNJOGSJEO-UHFFFAOYSA-N
XLogP3.51
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 53.51
H-Bond Donors ≤ 51
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-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione (CID 81334543) is 3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione is COc1ccc(-n2cc(C)[nH]c2=S)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is CQWDUGNJOGSJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c1-7-6-14(11(16)13-7)8-3-4-10(15-2)9(12)5-8/h3-6H,1-2H3,(H,13,16).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione?
3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 254.74 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81334543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).