[3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea

C25H27FN2O2S — CID 89275267

IUPAC[3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2ccccc2-c2ccc(CF)cc2)c1
InChIInChI=1S/C25H27FN2O2S/c26-18-19-11-13-20(14-12-19)23-9-2-3-10-24(23)30-16-5-1-4-15-29-22-8-6-7-21(17-22)28-25(27)31/h2-3,6-14,17H,1,4-5,15-16,18H2,(H3,27,28,31)
InChIKeyHOZRCDLIIWQNBR-UHFFFAOYSA-N
MW438.57 g/mol
LogP6.11
Rot. Bonds11

About [3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea

[3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea (PubChem CID 89275267) has the molecular formula C25H27FN2O2S and a molecular weight of 438.57 g/mol. Its IUPAC name is [3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea.

Molecular Properties

Compound Name[3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea
PubChem CID89275267
Molecular FormulaC25H27FN2O2S
Molecular Weight438.57 g/mol
Exact Mass438.18
IUPAC Name[3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2ccccc2-c2ccc(CF)cc2)c1
InChIInChI=1S/C25H27FN2O2S/c26-18-19-11-13-20(14-12-19)23-9-2-3-10-24(23)30-16-5-1-4-15-29-22-8-6-7-21(17-22)28-25(27)31/h2-3,6-14,17H,1,4-5,15-16,18H2,(H3,27,28,31)
InChIKeyHOZRCDLIIWQNBR-UHFFFAOYSA-N
XLogP6.11
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.11
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-[2-[4-(fluoromethyl)phenyl]phenoxy]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

Related Compounds

[3-(7-phenylheptoxy)phenyl]thiourea
CID 24798539
[3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea
CID 24798089
1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea
CID 25126334
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea
CID 25127312
1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea
CID 25126667
[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea
CID 25126004
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea
CID 25128278
[3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea
CID 25126008
[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea
CID 25125678
[3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea
CID 88958437
1-(3-hexoxyphenyl)-3-phenylthiourea
CID 17094723
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-[9-(2-phenylethyl)carbazol-3-yl]thiourea
CID 45485990

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea?
The IUPAC name of [3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea (CID 89275267) is [3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea.
What is the SMILES notation for [3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea?
The canonical SMILES for [3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCOc2ccccc2-c2ccc(CF)cc2)c1.
What is the InChIKey of [3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea?
The InChIKey is HOZRCDLIIWQNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2S/c26-18-19-11-13-20(14-12-19)23-9-2-3-10-24(23)30-16-5-1-4-15-29-22-8-6-7-21(17-22)28-25(27)31/h2-3,6-14,17H,1,4-5,15-16,18H2,(H3,27,28,31).
What are the key properties of [3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea?
[3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea has a molecular weight of 438.57 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea is sourced from PubChem (CID 89275267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).