[3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea

C21H23N3O2S — CID 44573794

IUPAC[3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2cccc3ncccc23)c1
InChIInChI=1S/C21H23N3O2S/c22-21(27)24-16-7-4-8-17(15-16)25-13-2-1-3-14-26-20-11-5-10-19-18(20)9-6-12-23-19/h4-12,15H,1-3,13-14H2,(H3,22,24,27)
InChIKeyQHEIPEZUYRPHKD-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.52
Rot. Bonds9

About [3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea

[3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea (PubChem CID 44573794) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is [3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea.

Molecular Properties

Compound Name[3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea
PubChem CID44573794
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name[3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2cccc3ncccc23)c1
InChIInChI=1S/C21H23N3O2S/c22-21(27)24-16-7-4-8-17(15-16)25-13-2-1-3-14-26-20-11-5-10-19-18(20)9-6-12-23-19/h4-12,15H,1-3,13-14H2,(H3,22,24,27)
InChIKeyQHEIPEZUYRPHKD-UHFFFAOYSA-N
XLogP4.52
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea 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 [3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea?
The IUPAC name of [3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea (CID 44573794) is [3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea.
What is the SMILES notation for [3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea?
The canonical SMILES for [3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCOc2cccc3ncccc23)c1.
What is the InChIKey of [3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea?
The InChIKey is QHEIPEZUYRPHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c22-21(27)24-16-7-4-8-17(15-16)25-13-2-1-3-14-26-20-11-5-10-19-18(20)9-6-12-23-19/h4-12,15H,1-3,13-14H2,(H3,22,24,27).
What are the key properties of [3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea?
[3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea has a molecular weight of 381.50 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-quinolin-5-yloxypentoxy)phenyl]thiourea is sourced from PubChem (CID 44573794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).