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

C19H21ClN4OS — CID 11406615

IUPAC5-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(OCCN3CCN(c4ccccc4Cl)CC3)cc2[nH]1
InChIInChI=1S/C19H21ClN4OS/c20-15-3-1-2-4-18(15)24-9-7-23(8-10-24)11-12-25-14-5-6-16-17(13-14)22-19(26)21-16/h1-6,13H,7-12H2,(H2,21,22,26)
InChIKeyZWCZAPMNJINBCG-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.08
Rot. Bonds5

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

5-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 11406615) has the molecular formula C19H21ClN4OS and a molecular weight of 388.92 g/mol. Its IUPAC name is 5-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
PubChem CID11406615
Molecular FormulaC19H21ClN4OS
Molecular Weight388.92 g/mol
Exact Mass388.11
IUPAC Name5-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(OCCN3CCN(c4ccccc4Cl)CC3)cc2[nH]1
InChIInChI=1S/C19H21ClN4OS/c20-15-3-1-2-4-18(15)24-9-7-23(8-10-24)11-12-25-14-5-6-16-17(13-14)22-19(26)21-16/h1-6,13H,7-12H2,(H2,21,22,26)
InChIKeyZWCZAPMNJINBCG-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione (CID 11406615) is 5-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2ccc(OCCN3CCN(c4ccccc4Cl)CC3)cc2[nH]1.
What is the InChIKey of 5-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is ZWCZAPMNJINBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS/c20-15-3-1-2-4-18(15)24-9-7-23(8-10-24)11-12-25-14-5-6-16-17(13-14)22-19(26)21-16/h1-6,13H,7-12H2,(H2,21,22,26).
What are the key properties of 5-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
5-[2-[4-(2-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-(2-chlorophenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 11406615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).