6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione

C16H15ClN2OS — CID 43659500

IUPAC6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
SMILESCC(C)Oc1ccc(-n2c(=S)[nH]c3cc(Cl)ccc32)cc1
InChIInChI=1S/C16H15ClN2OS/c1-10(2)20-13-6-4-12(5-7-13)19-15-8-3-11(17)9-14(15)18-16(19)21/h3-10H,1-2H3,(H,18,21)
InChIKeyDWDUZPAADITIPL-UHFFFAOYSA-N
MW318.83 g/mol
LogP5.13
Rot. Bonds3

About 6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione

6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione (PubChem CID 43659500) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
PubChem CID43659500
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
SMILESCC(C)Oc1ccc(-n2c(=S)[nH]c3cc(Cl)ccc32)cc1
InChIInChI=1S/C16H15ClN2OS/c1-10(2)20-13-6-4-12(5-7-13)19-15-8-3-11(17)9-14(15)18-16(19)21/h3-10H,1-2H3,(H,18,21)
InChIKeyDWDUZPAADITIPL-UHFFFAOYSA-N
XLogP5.13
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.83
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-3-(4-propan-2-yloxyphenyl)-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

Related Compounds

6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 66080882
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
6-chloro-3-(4-iodophenyl)-1H-benzimidazole-2-thione
CID 43659435
1-(4-propan-2-yloxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296003
6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 43659372
7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 60789008
3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43660308
6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 66079213
3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione
CID 107368049
5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione
CID 65347424
5-chloro-3-phenyl-1H-benzimidazole-2-thione
CID 3061814
6-chloro-3-(2-fluoro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 43659486

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione (CID 43659500) is 6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione is CC(C)Oc1ccc(-n2c(=S)[nH]c3cc(Cl)ccc32)cc1.
What is the InChIKey of 6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione?
The InChIKey is DWDUZPAADITIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-10(2)20-13-6-4-12(5-7-13)19-15-8-3-11(17)9-14(15)18-16(19)21/h3-10H,1-2H3,(H,18,21).
What are the key properties of 6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione?
6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione has a molecular weight of 318.83 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).