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

C16H14ClFN2S — CID 66079213

IUPAC6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
SMILESCC(C)c1ccc(-n2c(=S)[nH]c3cc(Cl)c(F)cc32)cc1
InChIInChI=1S/C16H14ClFN2S/c1-9(2)10-3-5-11(6-4-10)20-15-8-13(18)12(17)7-14(15)19-16(20)21/h3-9H,1-2H3,(H,19,21)
InChIKeyMAAYZWMHTFBBEY-UHFFFAOYSA-N
MW320.82 g/mol
LogP5.60
Rot. Bonds2

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

6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione (PubChem CID 66079213) has the molecular formula C16H14ClFN2S and a molecular weight of 320.82 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
PubChem CID66079213
Molecular FormulaC16H14ClFN2S
Molecular Weight320.82 g/mol
Exact Mass320.06
IUPAC Name6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
SMILESCC(C)c1ccc(-n2c(=S)[nH]c3cc(Cl)c(F)cc32)cc1
InChIInChI=1S/C16H14ClFN2S/c1-9(2)10-3-5-11(6-4-10)20-15-8-13(18)12(17)7-14(15)19-16(20)21/h3-9H,1-2H3,(H,19,21)
InChIKeyMAAYZWMHTFBBEY-UHFFFAOYSA-N
XLogP5.60
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.82
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66079408
3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
CID 82859760
6-chloro-5-fluoro-3-(3-iodophenyl)-1H-benzimidazole-2-thione
CID 66076885
6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076
4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 63547625
6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione
CID 66076887
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
CID 66077885
6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 115407761
6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 43659500
2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
CID 66076904
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione (CID 66079213) is 6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione is CC(C)c1ccc(-n2c(=S)[nH]c3cc(Cl)c(F)cc32)cc1.
What is the InChIKey of 6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is MAAYZWMHTFBBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2S/c1-9(2)10-3-5-11(6-4-10)20-15-8-13(18)12(17)7-14(15)19-16(20)21/h3-9H,1-2H3,(H,19,21).
What are the key properties of 6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 320.82 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66079213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).