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

C14H10BrClN2S — CID 63546761

IUPAC6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C14H10BrClN2S/c15-10-4-5-13-12(7-10)17-14(19)18(13)8-9-2-1-3-11(16)6-9/h1-7H,8H2,(H,17,19)
InChIKeyFFSXDHKBTROFGH-UHFFFAOYSA-N
MW353.67 g/mol
LogP5.16
Rot. Bonds2

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

6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 63546761) has the molecular formula C14H10BrClN2S and a molecular weight of 353.67 g/mol. Its IUPAC name is 6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione
PubChem CID63546761
Molecular FormulaC14H10BrClN2S
Molecular Weight353.67 g/mol
Exact Mass351.94
IUPAC Name6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C14H10BrClN2S/c15-10-4-5-13-12(7-10)17-14(19)18(13)8-9-2-1-3-11(16)6-9/h1-7H,8H2,(H,17,19)
InChIKeyFFSXDHKBTROFGH-UHFFFAOYSA-N
XLogP5.16
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.67
LogP ≤ 55.16
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-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione (CID 63546761) is 6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Br)ccc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is FFSXDHKBTROFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2S/c15-10-4-5-13-12(7-10)17-14(19)18(13)8-9-2-1-3-11(16)6-9/h1-7H,8H2,(H,17,19).
What are the key properties of 6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione?
6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 353.67 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 63546761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).