[3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea

C23H31N3O2S — CID 24798091

IUPAC[3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C23H31N3O2S/c24-23(29)25-19-8-7-9-22(18-19)28-17-6-2-5-16-27-21-12-10-20(11-13-21)26-14-3-1-4-15-26/h7-13,18H,1-6,14-17H2,(H3,24,25,29)
InChIKeyAOMUJBWJBZPOEP-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.96
Rot. Bonds10

About [3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea

[3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea (PubChem CID 24798091) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is [3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea.

Molecular Properties

Compound Name[3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea
PubChem CID24798091
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name[3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C23H31N3O2S/c24-23(29)25-19-8-7-9-22(18-19)28-17-6-2-5-16-27-21-12-10-20(11-13-21)26-14-3-1-4-15-26/h7-13,18H,1-6,14-17H2,(H3,24,25,29)
InChIKeyAOMUJBWJBZPOEP-UHFFFAOYSA-N
XLogP4.96
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea?
The IUPAC name of [3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea (CID 24798091) is [3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea.
What is the SMILES notation for [3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea?
The canonical SMILES for [3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCOc2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of [3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea?
The InChIKey is AOMUJBWJBZPOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c24-23(29)25-19-8-7-9-22(18-19)28-17-6-2-5-16-27-21-12-10-20(11-13-21)26-14-3-1-4-15-26/h7-13,18H,1-6,14-17H2,(H3,24,25,29).
What are the key properties of [3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea?
[3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea has a molecular weight of 413.59 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-piperidin-1-ylphenoxy)pentoxy]phenyl]thiourea is sourced from PubChem (CID 24798091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).