5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione

C14H9ClF2N2S — CID 3002996

IUPAC5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione
SMILESFc1cccc(F)c1Cn1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C14H9ClF2N2S/c15-8-4-5-12-13(6-8)19(14(20)18-12)7-9-10(16)2-1-3-11(9)17/h1-6H,7H2,(H,18,20)
InChIKeyZMBUPXCXBRSVQA-UHFFFAOYSA-N
MW310.76 g/mol
LogP4.68
Rot. Bonds2

About 5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione

5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 3002996) has the molecular formula C14H9ClF2N2S and a molecular weight of 310.76 g/mol. Its IUPAC name is 5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione
PubChem CID3002996
Molecular FormulaC14H9ClF2N2S
Molecular Weight310.76 g/mol
Exact Mass310.01
IUPAC Name5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione
SMILESFc1cccc(F)c1Cn1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C14H9ClF2N2S/c15-8-4-5-12-13(6-8)19(14(20)18-12)7-9-10(16)2-1-3-11(9)17/h1-6H,7H2,(H,18,20)
InChIKeyZMBUPXCXBRSVQA-UHFFFAOYSA-N
XLogP4.68
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 54.68
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-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione (CID 3002996) is 5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione is Fc1cccc(F)c1Cn1c(=S)[nH]c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is ZMBUPXCXBRSVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N2S/c15-8-4-5-12-13(6-8)19(14(20)18-12)7-9-10(16)2-1-3-11(9)17/h1-6H,7H2,(H,18,20).
What are the key properties of 5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione?
5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 310.76 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 3002996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).