3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione

C14H9Cl2FN2S — CID 107575787

IUPAC3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2-c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C14H9Cl2FN2S/c1-7-2-3-12-11(4-7)18-14(20)19(12)8-5-9(15)13(17)10(16)6-8/h2-6H,1H3,(H,18,20)
InChIKeyJVVSWGDFJHGLMS-UHFFFAOYSA-N
MW327.21 g/mol
LogP5.44
Rot. Bonds1

About 3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione

3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione (PubChem CID 107575787) has the molecular formula C14H9Cl2FN2S and a molecular weight of 327.21 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
PubChem CID107575787
Molecular FormulaC14H9Cl2FN2S
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC Name3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2-c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C14H9Cl2FN2S/c1-7-2-3-12-11(4-7)18-14(20)19(12)8-5-9(15)13(17)10(16)6-8/h2-6H,1H3,(H,18,20)
InChIKeyJVVSWGDFJHGLMS-UHFFFAOYSA-N
XLogP5.44
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.21
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661017
3-(2-fluoro-5-methylphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43660881
6-fluoro-3-(3-methylphenyl)-1H-benzimidazole-2-thione
CID 43660815
6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione
CID 66350639
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547662
6-chloro-3-(2-fluoro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 43659486
3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-1H-benzimidazole-2-thione
CID 43660484
6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66079408
3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661116
3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43660308
3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 107575814
6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione
CID 107613862

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione (CID 107575787) is 3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2-c1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione?
The InChIKey is JVVSWGDFJHGLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN2S/c1-7-2-3-12-11(4-7)18-14(20)19(12)8-5-9(15)13(17)10(16)6-8/h2-6H,1H3,(H,18,20).
What are the key properties of 3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione?
3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione has a molecular weight of 327.21 g/mol, XLogP of 5.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 107575787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).