3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione

C12H12BrClN2S — CID 81274840

IUPAC3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1-c1ccc(Cl)cc1Br
InChIInChI=1S/C12H12BrClN2S/c1-7(2)11-6-15-12(17)16(11)10-4-3-8(14)5-9(10)13/h3-7H,1-2H3,(H,15,17)
InChIKeyFFCPBPFTISUIHM-UHFFFAOYSA-N
MW331.67 g/mol
LogP5.07
Rot. Bonds2

About 3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione

3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 81274840) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID81274840
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC Name3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1-c1ccc(Cl)cc1Br
InChIInChI=1S/C12H12BrClN2S/c1-7(2)11-6-15-12(17)16(11)10-4-3-8(14)5-9(10)13/h3-7H,1-2H3,(H,15,17)
InChIKeyFFCPBPFTISUIHM-UHFFFAOYSA-N
XLogP5.07
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.67
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 83088250
4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile
CID 64863946
4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 64865289
3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione
CID 81339618
1-(2-bromo-4-chlorophenyl)-6-chloro-2-(1-chloroethyl)benzimidazole
CID 115471762
3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863925
4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione
CID 81337759
1-(2-bromo-4-chlorophenyl)-2-(1-chloroethyl)benzimidazole
CID 81275735
(1R)-1-[3-(2-bromo-4-chlorophenyl)imidazol-4-yl]ethanamine
CID 104943469
4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 26435612
3-(3-bromo-4-fluorophenyl)-4-methyl-1H-imidazole-2-thione
CID 104780239
3-(4-bromo-3-chlorophenyl)-4-methyl-1H-imidazole-2-thione
CID 107614792

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 81274840) is 3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1-c1ccc(Cl)cc1Br.
What is the InChIKey of 3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is FFCPBPFTISUIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c1-7(2)11-6-15-12(17)16(11)10-4-3-8(14)5-9(10)13/h3-7H,1-2H3,(H,15,17).
What are the key properties of 3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 331.67 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 81274840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).