4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione

C16H14ClFN2S — CID 63545501

IUPAC4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
SMILESCC(Cc1ccc(F)cc1)n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C16H14ClFN2S/c1-10(9-11-5-7-12(18)8-6-11)20-15-13(17)3-2-4-14(15)19-16(20)21/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyBLSVOTXVBQUMGJ-UHFFFAOYSA-N
MW320.82 g/mol
LogP5.30
Rot. Bonds3

About 4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione

4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione (PubChem CID 63545501) has the molecular formula C16H14ClFN2S and a molecular weight of 320.82 g/mol. Its IUPAC name is 4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
PubChem CID63545501
Molecular FormulaC16H14ClFN2S
Molecular Weight320.82 g/mol
Exact Mass320.06
IUPAC Name4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
SMILESCC(Cc1ccc(F)cc1)n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C16H14ClFN2S/c1-10(9-11-5-7-12(18)8-6-11)20-15-13(17)3-2-4-14(15)19-16(20)21/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyBLSVOTXVBQUMGJ-UHFFFAOYSA-N
XLogP5.30
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.82
LogP ≤ 55.30
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 4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione (CID 63545501) is 4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione is CC(Cc1ccc(F)cc1)n1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione?
The InChIKey is BLSVOTXVBQUMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2S/c1-10(9-11-5-7-12(18)8-6-11)20-15-13(17)3-2-4-14(15)19-16(20)21/h2-8,10H,9H2,1H3,(H,19,21).
What are the key properties of 4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione?
4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione has a molecular weight of 320.82 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 63545501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).