5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione

C21H23F3N4S — CID 11452896

IUPAC5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione
SMILESFC(F)(F)c1cccc(N2CCN(CCCc3ccc4[nH]c(=S)[nH]c4c3)CC2)c1
InChIInChI=1S/C21H23F3N4S/c22-21(23,24)16-4-1-5-17(14-16)28-11-9-27(10-12-28)8-2-3-15-6-7-18-19(13-15)26-20(29)25-18/h1,4-7,13-14H,2-3,8-12H2,(H2,25,26,29)
InChIKeyAEEFPFZMNZVYPW-UHFFFAOYSA-N
MW420.50 g/mol
LogP5.00
Rot. Bonds5

About 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione

5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 11452896) has the molecular formula C21H23F3N4S and a molecular weight of 420.50 g/mol. Its IUPAC name is 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione
PubChem CID11452896
Molecular FormulaC21H23F3N4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione
SMILESFC(F)(F)c1cccc(N2CCN(CCCc3ccc4[nH]c(=S)[nH]c4c3)CC2)c1
InChIInChI=1S/C21H23F3N4S/c22-21(23,24)16-4-1-5-17(14-16)28-11-9-27(10-12-28)8-2-3-15-6-7-18-19(13-15)26-20(29)25-18/h1,4-7,13-14H,2-3,8-12H2,(H2,25,26,29)
InChIKeyAEEFPFZMNZVYPW-UHFFFAOYSA-N
XLogP5.00
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione (CID 11452896) is 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione is FC(F)(F)c1cccc(N2CCN(CCCc3ccc4[nH]c(=S)[nH]c4c3)CC2)c1.
What is the InChIKey of 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is AEEFPFZMNZVYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4S/c22-21(23,24)16-4-1-5-17(14-16)28-11-9-27(10-12-28)8-2-3-15-6-7-18-19(13-15)26-20(29)25-18/h1,4-7,13-14H,2-3,8-12H2,(H2,25,26,29).
What are the key properties of 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione?
5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 420.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 11452896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).