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

C13H16Cl2N2S — CID 103462845

IUPAC5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
SMILESCCC(C)(C)Cn1c(=S)[nH]c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C13H16Cl2N2S/c1-4-13(2,3)7-17-11-6-9(15)8(14)5-10(11)16-12(17)18/h5-6H,4,7H2,1-3H3,(H,16,18)
InChIKeyZTAMSYPSQCLVFG-UHFFFAOYSA-N
MW303.26 g/mol
LogP5.44
Rot. Bonds3

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

5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione (PubChem CID 103462845) has the molecular formula C13H16Cl2N2S and a molecular weight of 303.26 g/mol. Its IUPAC name is 5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
PubChem CID103462845
Molecular FormulaC13H16Cl2N2S
Molecular Weight303.26 g/mol
Exact Mass302.04
IUPAC Name5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
SMILESCCC(C)(C)Cn1c(=S)[nH]c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C13H16Cl2N2S/c1-4-13(2,3)7-17-11-6-9(15)8(14)5-10(11)16-12(17)18/h5-6H,4,7H2,1-3H3,(H,16,18)
InChIKeyZTAMSYPSQCLVFG-UHFFFAOYSA-N
XLogP5.44
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.26
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione (CID 103462845) is 5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione is CCC(C)(C)Cn1c(=S)[nH]c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione?
The InChIKey is ZTAMSYPSQCLVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2S/c1-4-13(2,3)7-17-11-6-9(15)8(14)5-10(11)16-12(17)18/h5-6H,4,7H2,1-3H3,(H,16,18).
What are the key properties of 5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione?
5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione has a molecular weight of 303.26 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 103462845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).