6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione

C14H10Cl2N2S — CID 43659246

IUPAC6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)ccc2n1Cc1ccccc1Cl
InChIInChI=1S/C14H10Cl2N2S/c15-10-5-6-13-12(7-10)17-14(19)18(13)8-9-3-1-2-4-11(9)16/h1-7H,8H2,(H,17,19)
InChIKeyZBOXDBGRKSEQFZ-UHFFFAOYSA-N
MW309.22 g/mol
LogP5.05
Rot. Bonds2

About 6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione

6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 43659246) has the molecular formula C14H10Cl2N2S and a molecular weight of 309.22 g/mol. Its IUPAC name is 6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione
PubChem CID43659246
Molecular FormulaC14H10Cl2N2S
Molecular Weight309.22 g/mol
Exact Mass307.99
IUPAC Name6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)ccc2n1Cc1ccccc1Cl
InChIInChI=1S/C14H10Cl2N2S/c15-10-5-6-13-12(7-10)17-14(19)18(13)8-9-3-1-2-4-11(9)16/h1-7H,8H2,(H,17,19)
InChIKeyZBOXDBGRKSEQFZ-UHFFFAOYSA-N
XLogP5.05
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.22
LogP ≤ 55.05
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 6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione (CID 43659246) is 6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Cl)ccc2n1Cc1ccccc1Cl.
What is the InChIKey of 6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is ZBOXDBGRKSEQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2S/c15-10-5-6-13-12(7-10)17-14(19)18(13)8-9-3-1-2-4-11(9)16/h1-7H,8H2,(H,17,19).
What are the key properties of 6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione?
6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 309.22 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).