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

C19H22N4OS — CID 11451082

IUPAC5-[2-(4-phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(OCCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C19H22N4OS/c25-19-20-17-7-6-16(14-18(17)21-19)24-13-12-22-8-10-23(11-9-22)15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H2,20,21,25)
InChIKeyPQSQAZFTLXRLJP-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.43
Rot. Bonds5

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

5-[2-(4-phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 11451082) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 5-[2-(4-phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-[2-(4-phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione
PubChem CID11451082
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name5-[2-(4-phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(OCCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C19H22N4OS/c25-19-20-17-7-6-16(14-18(17)21-19)24-13-12-22-8-10-23(11-9-22)15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H2,20,21,25)
InChIKeyPQSQAZFTLXRLJP-UHFFFAOYSA-N
XLogP3.43
TPSA47.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.43
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-phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-[2-(4-phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione (CID 11451082) is 5-[2-(4-phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-[2-(4-phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-[2-(4-phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2ccc(OCCN3CCN(c4ccccc4)CC3)cc2[nH]1.
What is the InChIKey of 5-[2-(4-phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is PQSQAZFTLXRLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c25-19-20-17-7-6-16(14-18(17)21-19)24-13-12-22-8-10-23(11-9-22)15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H2,20,21,25).
What are the key properties of 5-[2-(4-phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione?
5-[2-(4-phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 354.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 11451082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).