6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione

C14H9Cl2FN2S — CID 66079408

IUPAC6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1ccc(-n2c(=S)[nH]c3cc(Cl)c(F)cc32)cc1Cl
InChIInChI=1S/C14H9Cl2FN2S/c1-7-2-3-8(4-9(7)15)19-13-6-11(17)10(16)5-12(13)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyGNPWFTVHGBCPDN-UHFFFAOYSA-N
MW327.21 g/mol
LogP5.44
Rot. Bonds1

About 6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione

6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66079408) has the molecular formula C14H9Cl2FN2S and a molecular weight of 327.21 g/mol. Its IUPAC name is 6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66079408
Molecular FormulaC14H9Cl2FN2S
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC Name6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1ccc(-n2c(=S)[nH]c3cc(Cl)c(F)cc32)cc1Cl
InChIInChI=1S/C14H9Cl2FN2S/c1-7-2-3-8(4-9(7)15)19-13-6-11(17)10(16)5-12(13)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyGNPWFTVHGBCPDN-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione (CID 66079408) is 6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione is Cc1ccc(-n2c(=S)[nH]c3cc(Cl)c(F)cc32)cc1Cl.
What is the InChIKey of 6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is GNPWFTVHGBCPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN2S/c1-7-2-3-8(4-9(7)15)19-13-6-11(17)10(16)5-12(13)18-14(19)20/h2-6H,1H3,(H,18,20).
What are the key properties of 6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-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 6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66079408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).