5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione

C12H12Cl2N2OS — CID 114119769

IUPAC5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione
SMILESCOC1CC(n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)C1
InChIInChI=1S/C12H12Cl2N2OS/c1-17-7-2-6(3-7)16-11-5-9(14)8(13)4-10(11)15-12(16)18/h4-7H,2-3H2,1H3,(H,15,18)
InChIKeyQCZOURZUDXAMQB-UHFFFAOYSA-N
MW303.21 g/mol
LogP4.36
Rot. Bonds2

About 5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione

5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione (PubChem CID 114119769) has the molecular formula C12H12Cl2N2OS and a molecular weight of 303.21 g/mol. Its IUPAC name is 5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione
PubChem CID114119769
Molecular FormulaC12H12Cl2N2OS
Molecular Weight303.21 g/mol
Exact Mass302.00
IUPAC Name5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione
SMILESCOC1CC(n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)C1
InChIInChI=1S/C12H12Cl2N2OS/c1-17-7-2-6(3-7)16-11-5-9(14)8(13)4-10(11)15-12(16)18/h4-7H,2-3H2,1H3,(H,15,18)
InChIKeyQCZOURZUDXAMQB-UHFFFAOYSA-N
XLogP4.36
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6-dichloro-3-(3-methoxycyclobutyl)-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 5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione (CID 114119769) is 5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione is COC1CC(n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)C1.
What is the InChIKey of 5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione?
The InChIKey is QCZOURZUDXAMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2OS/c1-17-7-2-6(3-7)16-11-5-9(14)8(13)4-10(11)15-12(16)18/h4-7H,2-3H2,1H3,(H,15,18).
What are the key properties of 5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione?
5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione has a molecular weight of 303.21 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114119769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).