[3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea

C17H21N3O2S — CID 44573757

IUPAC[3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2ccccn2)c1
InChIInChI=1S/C17H21N3O2S/c18-17(23)20-14-7-6-8-15(13-14)21-11-4-1-5-12-22-16-9-2-3-10-19-16/h2-3,6-10,13H,1,4-5,11-12H2,(H3,18,20,23)
InChIKeyIVYIWYFPUZXNKB-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.37
Rot. Bonds9

About [3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea

[3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea (PubChem CID 44573757) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea.

Molecular Properties

Compound Name[3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea
PubChem CID44573757
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2ccccn2)c1
InChIInChI=1S/C17H21N3O2S/c18-17(23)20-14-7-6-8-15(13-14)21-11-4-1-5-12-22-16-9-2-3-10-19-16/h2-3,6-10,13H,1,4-5,11-12H2,(H3,18,20,23)
InChIKeyIVYIWYFPUZXNKB-UHFFFAOYSA-N
XLogP3.37
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.37
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-pyridin-2-yloxypentoxy)phenyl]thiourea?
The IUPAC name of [3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea (CID 44573757) is [3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea.
What is the SMILES notation for [3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea?
The canonical SMILES for [3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCOc2ccccn2)c1.
What is the InChIKey of [3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea?
The InChIKey is IVYIWYFPUZXNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c18-17(23)20-14-7-6-8-15(13-14)21-11-4-1-5-12-22-16-9-2-3-10-19-16/h2-3,6-10,13H,1,4-5,11-12H2,(H3,18,20,23).
What are the key properties of [3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea?
[3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea has a molecular weight of 331.44 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-pyridin-2-yloxypentoxy)phenyl]thiourea is sourced from PubChem (CID 44573757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).