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

C20H24N4S — CID 10247457

IUPAC5-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(CCCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C20H24N4S/c25-20-21-18-9-8-16(15-19(18)22-20)5-4-10-23-11-13-24(14-12-23)17-6-2-1-3-7-17/h1-3,6-9,15H,4-5,10-14H2,(H2,21,22,25)
InChIKeyNEUIVMZLDPIEPD-UHFFFAOYSA-N
MW352.51 g/mol
LogP3.98
Rot. Bonds5

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

5-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 10247457) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is 5-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione
PubChem CID10247457
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC Name5-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(CCCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C20H24N4S/c25-20-21-18-9-8-16(15-19(18)22-20)5-4-10-23-11-13-24(14-12-23)17-6-2-1-3-7-17/h1-3,6-9,15H,4-5,10-14H2,(H2,21,22,25)
InChIKeyNEUIVMZLDPIEPD-UHFFFAOYSA-N
XLogP3.98
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 53.98
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-phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione (CID 10247457) is 5-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2ccc(CCCN3CCN(c4ccccc4)CC3)cc2[nH]1.
What is the InChIKey of 5-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is NEUIVMZLDPIEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S/c25-20-21-18-9-8-16(15-19(18)22-20)5-4-10-23-11-13-24(14-12-23)17-6-2-1-3-7-17/h1-3,6-9,15H,4-5,10-14H2,(H2,21,22,25).
What are the key properties of 5-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione?
5-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 352.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 10247457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).