4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione

C21H19Br2FN2O2S — CID 118464671

IUPAC4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
SMILESCOc1cc(C2CCCc3[nH]c(=S)n(-c4ccc(F)cc4)c32)c(Br)c(Br)c1OC
InChIInChI=1S/C21H19Br2FN2O2S/c1-27-16-10-14(17(22)18(23)20(16)28-2)13-4-3-5-15-19(13)26(21(29)25-15)12-8-6-11(24)7-9-12/h6-10,13H,3-5H2,1-2H3,(H,25,29)
InChIKeyWEEPXSJPLWNNCN-UHFFFAOYSA-N
MW542.27 g/mol
LogP6.68
Rot. Bonds4

About 4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione

4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione (PubChem CID 118464671) has the molecular formula C21H19Br2FN2O2S and a molecular weight of 542.27 g/mol. Its IUPAC name is 4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
PubChem CID118464671
Molecular FormulaC21H19Br2FN2O2S
Molecular Weight542.27 g/mol
Exact Mass539.95
IUPAC Name4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
SMILESCOc1cc(C2CCCc3[nH]c(=S)n(-c4ccc(F)cc4)c32)c(Br)c(Br)c1OC
InChIInChI=1S/C21H19Br2FN2O2S/c1-27-16-10-14(17(22)18(23)20(16)28-2)13-4-3-5-15-19(13)26(21(29)25-15)12-8-6-11(24)7-9-12/h6-10,13H,3-5H2,1-2H3,(H,25,29)
InChIKeyWEEPXSJPLWNNCN-UHFFFAOYSA-N
XLogP6.68
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.27
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The IUPAC name of 4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione (CID 118464671) is 4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The canonical SMILES for 4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione is COc1cc(C2CCCc3[nH]c(=S)n(-c4ccc(F)cc4)c32)c(Br)c(Br)c1OC.
What is the InChIKey of 4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The InChIKey is WEEPXSJPLWNNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2FN2O2S/c1-27-16-10-14(17(22)18(23)20(16)28-2)13-4-3-5-15-19(13)26(21(29)25-15)12-8-6-11(24)7-9-12/h6-10,13H,3-5H2,1-2H3,(H,25,29).
What are the key properties of 4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione has a molecular weight of 542.27 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dibromo-4,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione is sourced from PubChem (CID 118464671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).