5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione

C27H25F2N3S — CID 5470861

IUPAC5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione
SMILESFc1ccc(C(=C2CCN(CCc3ccc4[nH]c(=S)[nH]c4c3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H25F2N3S/c28-22-6-2-19(3-7-22)26(20-4-8-23(29)9-5-20)21-12-15-32(16-13-21)14-11-18-1-10-24-25(17-18)31-27(33)30-24/h1-10,17H,11-16H2,(H2,30,31,33)
InChIKeyJACBHJSHCJVLPK-UHFFFAOYSA-N
MW461.58 g/mol
LogP6.64
Rot. Bonds5

About 5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione

5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 5470861) has the molecular formula C27H25F2N3S and a molecular weight of 461.58 g/mol. Its IUPAC name is 5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione
PubChem CID5470861
Molecular FormulaC27H25F2N3S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione
SMILESFc1ccc(C(=C2CCN(CCc3ccc4[nH]c(=S)[nH]c4c3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H25F2N3S/c28-22-6-2-19(3-7-22)26(20-4-8-23(29)9-5-20)21-12-15-32(16-13-21)14-11-18-1-10-24-25(17-18)31-27(33)30-24/h1-10,17H,11-16H2,(H2,30,31,33)
InChIKeyJACBHJSHCJVLPK-UHFFFAOYSA-N
XLogP6.64
TPSA34.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 56.64
H-Bond Donors ≤ 52
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-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione (CID 5470861) is 5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione is Fc1ccc(C(=C2CCN(CCc3ccc4[nH]c(=S)[nH]c4c3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is JACBHJSHCJVLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3S/c28-22-6-2-19(3-7-22)26(20-4-8-23(29)9-5-20)21-12-15-32(16-13-21)14-11-18-1-10-24-25(17-18)31-27(33)30-24/h1-10,17H,11-16H2,(H2,30,31,33).
What are the key properties of 5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione?
5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 461.58 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 5470861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).