[3-(5-quinolin-4-yloxypentoxy)phenyl]thiourea

C21H23N3O2S — CID 44573795

IUPAC[3-(5-quinolin-4-yloxypentoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2ccnc3ccccc23)c1
InChIInChI=1S/C21H23N3O2S/c22-21(27)24-16-7-6-8-17(15-16)25-13-4-1-5-14-26-20-11-12-23-19-10-3-2-9-18(19)20/h2-3,6-12,15H,1,4-5,13-14H2,(H3,22,24,27)
InChIKeyGMCBYQBBROWAIB-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.52
Rot. Bonds9

About [3-(5-quinolin-4-yloxypentoxy)phenyl]thiourea

[3-(5-quinolin-4-yloxypentoxy)phenyl]thiourea (PubChem CID 44573795) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is [3-(5-quinolin-4-yloxypentoxy)phenyl]thiourea.

Molecular Properties

Compound Name[3-(5-quinolin-4-yloxypentoxy)phenyl]thiourea
PubChem CID44573795
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name[3-(5-quinolin-4-yloxypentoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2ccnc3ccccc23)c1
InChIInChI=1S/C21H23N3O2S/c22-21(27)24-16-7-6-8-17(15-16)25-13-4-1-5-14-26-20-11-12-23-19-10-3-2-9-18(19)20/h2-3,6-12,15H,1,4-5,13-14H2,(H3,22,24,27)
InChIKeyGMCBYQBBROWAIB-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'}

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Frequently Asked Questions

What is the IUPAC name of [3-(5-quinolin-4-yloxypentoxy)phenyl]thiourea?
The IUPAC name of [3-(5-quinolin-4-yloxypentoxy)phenyl]thiourea (CID 44573795) is [3-(5-quinolin-4-yloxypentoxy)phenyl]thiourea.
What is the SMILES notation for [3-(5-quinolin-4-yloxypentoxy)phenyl]thiourea?
The canonical SMILES for [3-(5-quinolin-4-yloxypentoxy)phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCOc2ccnc3ccccc23)c1.
What is the InChIKey of [3-(5-quinolin-4-yloxypentoxy)phenyl]thiourea?
The InChIKey is GMCBYQBBROWAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c22-21(27)24-16-7-6-8-17(15-16)25-13-4-1-5-14-26-20-11-12-23-19-10-3-2-9-18(19)20/h2-3,6-12,15H,1,4-5,13-14H2,(H3,22,24,27).
What are the key properties of [3-(5-quinolin-4-yloxypentoxy)phenyl]thiourea?
[3-(5-quinolin-4-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-4-yloxypentoxy)phenyl]thiourea is sourced from PubChem (CID 44573795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).