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

C20H24N4S — CID 11035571

IUPAC5-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-dihydrobenzimidazole-2-thione
SMILESCC(CN1CCN(c2ccccc2)CC1)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C20H24N4S/c1-15(16-7-8-18-19(13-16)22-20(25)21-18)14-23-9-11-24(12-10-23)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3,(H2,21,22,25)
InChIKeyYSAACFOELJWXOZ-UHFFFAOYSA-N
MW352.51 g/mol
LogP4.15
Rot. Bonds4

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

5-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 11035571) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is 5-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-dihydrobenzimidazole-2-thione
PubChem CID11035571
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC Name5-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-dihydrobenzimidazole-2-thione
SMILESCC(CN1CCN(c2ccccc2)CC1)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C20H24N4S/c1-15(16-7-8-18-19(13-16)22-20(25)21-18)14-23-9-11-24(12-10-23)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3,(H2,21,22,25)
InChIKeyYSAACFOELJWXOZ-UHFFFAOYSA-N
XLogP4.15
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 54.15
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-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-dihydrobenzimidazole-2-thione (CID 11035571) is 5-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-dihydrobenzimidazole-2-thione is CC(CN1CCN(c2ccccc2)CC1)c1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of 5-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is YSAACFOELJWXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S/c1-15(16-7-8-18-19(13-16)22-20(25)21-18)14-23-9-11-24(12-10-23)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3,(H2,21,22,25).
What are the key properties of 5-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-dihydrobenzimidazole-2-thione?
5-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 352.51 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 11035571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).