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

C22H31N3O2S — CID 24798089

IUPAC[3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea
SMILESCCN(CC)c1ccc(OCCCCCOc2cccc(NC(N)=S)c2)cc1
InChIInChI=1S/C22H31N3O2S/c1-3-25(4-2)19-11-13-20(14-12-19)26-15-6-5-7-16-27-21-10-8-9-18(17-21)24-22(23)28/h8-14,17H,3-7,15-16H2,1-2H3,(H3,23,24,28)
InChIKeyJEEBAKYPJJQCMT-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.82
Rot. Bonds12

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

[3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea (PubChem CID 24798089) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is [3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea.

Molecular Properties

Compound Name[3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea
PubChem CID24798089
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name[3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea
SMILESCCN(CC)c1ccc(OCCCCCOc2cccc(NC(N)=S)c2)cc1
InChIInChI=1S/C22H31N3O2S/c1-3-25(4-2)19-11-13-20(14-12-19)26-15-6-5-7-16-27-21-10-8-9-18(17-21)24-22(23)28/h8-14,17H,3-7,15-16H2,1-2H3,(H3,23,24,28)
InChIKeyJEEBAKYPJJQCMT-UHFFFAOYSA-N
XLogP4.82
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.82
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'}

Analyze [3-[5-[4-(diethylamino)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
1-(3-hexoxyphenyl)-3-phenylthiourea
CID 17094723
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea
CID 25127312
1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea
CID 25126334
1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea
CID 25126667
(3-hexoxyphenyl)urea
CID 102387253
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
[3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea
CID 88958437
[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea
CID 25126004
[3-[5-[2-[4-(fluoromethyl)phenyl]phenoxy]pentoxy]phenyl]thiourea
CID 89275267
1-phenyl-3-(3-propoxyphenyl)thiourea
CID 17096649

Frequently Asked Questions

What is the IUPAC name of [3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea?
The IUPAC name of [3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea (CID 24798089) is [3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea.
What is the SMILES notation for [3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea?
The canonical SMILES for [3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea is CCN(CC)c1ccc(OCCCCCOc2cccc(NC(N)=S)c2)cc1.
What is the InChIKey of [3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea?
The InChIKey is JEEBAKYPJJQCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-3-25(4-2)19-11-13-20(14-12-19)26-15-6-5-7-16-27-21-10-8-9-18(17-21)24-22(23)28/h8-14,17H,3-7,15-16H2,1-2H3,(H3,23,24,28).
What are the key properties of [3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea?
[3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea has a molecular weight of 401.58 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea is sourced from PubChem (CID 24798089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).