[3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea

C18H21FN2O2S — CID 24797994

IUPAC[3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2ccc(F)cc2)c1
InChIInChI=1S/C18H21FN2O2S/c19-14-7-9-16(10-8-14)22-11-2-1-3-12-23-17-6-4-5-15(13-17)21-18(20)24/h4-10,13H,1-3,11-12H2,(H3,20,21,24)
InChIKeyLIFMAXCTWAYGLN-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.11
Rot. Bonds9

About [3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea

[3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea (PubChem CID 24797994) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is [3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea.

Molecular Properties

Compound Name[3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea
PubChem CID24797994
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name[3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2ccc(F)cc2)c1
InChIInChI=1S/C18H21FN2O2S/c19-14-7-9-16(10-8-14)22-11-2-1-3-12-23-17-6-4-5-15(13-17)21-18(20)24/h4-10,13H,1-3,11-12H2,(H3,20,21,24)
InChIKeyLIFMAXCTWAYGLN-UHFFFAOYSA-N
XLogP4.11
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.11
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'}

Analyze [3-[5-(4-fluorophenoxy)pentoxy]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-(4-fluorophenoxy)pentoxy]phenyl]thiourea?
The IUPAC name of [3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea (CID 24797994) is [3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea.
What is the SMILES notation for [3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea?
The canonical SMILES for [3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCOc2ccc(F)cc2)c1.
What is the InChIKey of [3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea?
The InChIKey is LIFMAXCTWAYGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c19-14-7-9-16(10-8-14)22-11-2-1-3-12-23-17-6-4-5-15(13-17)21-18(20)24/h4-10,13H,1-3,11-12H2,(H3,20,21,24).
What are the key properties of [3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea?
[3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea has a molecular weight of 348.44 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-fluorophenoxy)pentoxy]phenyl]thiourea is sourced from PubChem (CID 24797994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).