5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione

C21H27N3S — CID 3005423

IUPAC5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione
SMILESCCCN(CCCc1ccccc1)CCc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C21H27N3S/c1-2-13-24(14-6-9-17-7-4-3-5-8-17)15-12-18-10-11-19-20(16-18)23-21(25)22-19/h3-5,7-8,10-11,16H,2,6,9,12-15H2,1H3,(H2,22,23,25)
InChIKeyYPNWEKIQMJCAGO-UHFFFAOYSA-N
MW353.54 g/mol
LogP5.11
Rot. Bonds9

About 5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione

5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 3005423) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is 5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione
PubChem CID3005423
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione
SMILESCCCN(CCCc1ccccc1)CCc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C21H27N3S/c1-2-13-24(14-6-9-17-7-4-3-5-8-17)15-12-18-10-11-19-20(16-18)23-21(25)22-19/h3-5,7-8,10-11,16H,2,6,9,12-15H2,1H3,(H2,22,23,25)
InChIKeyYPNWEKIQMJCAGO-UHFFFAOYSA-N
XLogP5.11
TPSA34.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.54
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione (CID 3005423) is 5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione is CCCN(CCCc1ccccc1)CCc1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of 5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is YPNWEKIQMJCAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-2-13-24(14-6-9-17-7-4-3-5-8-17)15-12-18-10-11-19-20(16-18)23-21(25)22-19/h3-5,7-8,10-11,16H,2,6,9,12-15H2,1H3,(H2,22,23,25).
What are the key properties of 5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione?
5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 353.54 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-phenylpropyl(propyl)amino]ethyl]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 3005423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).