5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione

C19H21ClN4OS — CID 11315254

IUPAC5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(OCCN3CCN(c4cccc(Cl)c4)CC3)cc2[nH]1
InChIInChI=1S/C19H21ClN4OS/c20-14-2-1-3-15(12-14)24-8-6-23(7-9-24)10-11-25-16-4-5-17-18(13-16)22-19(26)21-17/h1-5,12-13H,6-11H2,(H2,21,22,26)
InChIKeyUJVQLQPURJLGHG-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.08
Rot. Bonds5

About 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione

5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 11315254) has the molecular formula C19H21ClN4OS and a molecular weight of 388.92 g/mol. Its IUPAC name is 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
PubChem CID11315254
Molecular FormulaC19H21ClN4OS
Molecular Weight388.92 g/mol
Exact Mass388.11
IUPAC Name5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(OCCN3CCN(c4cccc(Cl)c4)CC3)cc2[nH]1
InChIInChI=1S/C19H21ClN4OS/c20-14-2-1-3-15(12-14)24-8-6-23(7-9-24)10-11-25-16-4-5-17-18(13-16)22-19(26)21-17/h1-5,12-13H,6-11H2,(H2,21,22,26)
InChIKeyUJVQLQPURJLGHG-UHFFFAOYSA-N
XLogP4.08
TPSA47.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione (CID 11315254) is 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2ccc(OCCN3CCN(c4cccc(Cl)c4)CC3)cc2[nH]1.
What is the InChIKey of 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is UJVQLQPURJLGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS/c20-14-2-1-3-15(12-14)24-8-6-23(7-9-24)10-11-25-16-4-5-17-18(13-16)22-19(26)21-17/h1-5,12-13H,6-11H2,(H2,21,22,26).
What are the key properties of 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 388.92 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 11315254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).