[3-(5-phenoxypentoxy)phenyl]thiourea

C18H22N2O2S — CID 24798542

IUPAC[3-(5-phenoxypentoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2ccccc2)c1
InChIInChI=1S/C18H22N2O2S/c19-18(23)20-15-8-7-11-17(14-15)22-13-6-2-5-12-21-16-9-3-1-4-10-16/h1,3-4,7-11,14H,2,5-6,12-13H2,(H3,19,20,23)
InChIKeyGMDFTGYBYDJDMR-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.97
Rot. Bonds9

About [3-(5-phenoxypentoxy)phenyl]thiourea

[3-(5-phenoxypentoxy)phenyl]thiourea (PubChem CID 24798542) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is [3-(5-phenoxypentoxy)phenyl]thiourea.

Molecular Properties

Compound Name[3-(5-phenoxypentoxy)phenyl]thiourea
PubChem CID24798542
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name[3-(5-phenoxypentoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2ccccc2)c1
InChIInChI=1S/C18H22N2O2S/c19-18(23)20-15-8-7-11-17(14-15)22-13-6-2-5-12-21-16-9-3-1-4-10-16/h1,3-4,7-11,14H,2,5-6,12-13H2,(H3,19,20,23)
InChIKeyGMDFTGYBYDJDMR-UHFFFAOYSA-N
XLogP3.97
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenoxypentoxy)phenyl]thiourea?
The IUPAC name of [3-(5-phenoxypentoxy)phenyl]thiourea (CID 24798542) is [3-(5-phenoxypentoxy)phenyl]thiourea.
What is the SMILES notation for [3-(5-phenoxypentoxy)phenyl]thiourea?
The canonical SMILES for [3-(5-phenoxypentoxy)phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCOc2ccccc2)c1.
What is the InChIKey of [3-(5-phenoxypentoxy)phenyl]thiourea?
The InChIKey is GMDFTGYBYDJDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c19-18(23)20-15-8-7-11-17(14-15)22-13-6-2-5-12-21-16-9-3-1-4-10-16/h1,3-4,7-11,14H,2,5-6,12-13H2,(H3,19,20,23).
What are the key properties of [3-(5-phenoxypentoxy)phenyl]thiourea?
[3-(5-phenoxypentoxy)phenyl]thiourea has a molecular weight of 330.45 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-phenoxypentoxy)phenyl]thiourea is sourced from PubChem (CID 24798542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).