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

C22H29N3O3S — CID 24798090

IUPAC[3-[5-(4-morpholin-4-ylphenoxy)pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C22H29N3O3S/c23-22(29)24-18-5-4-6-21(17-18)28-14-3-1-2-13-27-20-9-7-19(8-10-20)25-11-15-26-16-12-25/h4-10,17H,1-3,11-16H2,(H3,23,24,29)
InChIKeySWDVGOZNXXYNII-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.81
Rot. Bonds10

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

[3-[5-(4-morpholin-4-ylphenoxy)pentoxy]phenyl]thiourea (PubChem CID 24798090) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is [3-[5-(4-morpholin-4-ylphenoxy)pentoxy]phenyl]thiourea.

Molecular Properties

Compound Name[3-[5-(4-morpholin-4-ylphenoxy)pentoxy]phenyl]thiourea
PubChem CID24798090
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name[3-[5-(4-morpholin-4-ylphenoxy)pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C22H29N3O3S/c23-22(29)24-18-5-4-6-21(17-18)28-14-3-1-2-13-27-20-9-7-19(8-10-20)25-11-15-26-16-12-25/h4-10,17H,1-3,11-16H2,(H3,23,24,29)
InChIKeySWDVGOZNXXYNII-UHFFFAOYSA-N
XLogP3.81
TPSA68.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-morpholin-4-ylphenoxy)pentoxy]phenyl]thiourea?
The IUPAC name of [3-[5-(4-morpholin-4-ylphenoxy)pentoxy]phenyl]thiourea (CID 24798090) is [3-[5-(4-morpholin-4-ylphenoxy)pentoxy]phenyl]thiourea.
What is the SMILES notation for [3-[5-(4-morpholin-4-ylphenoxy)pentoxy]phenyl]thiourea?
The canonical SMILES for [3-[5-(4-morpholin-4-ylphenoxy)pentoxy]phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCOc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of [3-[5-(4-morpholin-4-ylphenoxy)pentoxy]phenyl]thiourea?
The InChIKey is SWDVGOZNXXYNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c23-22(29)24-18-5-4-6-21(17-18)28-14-3-1-2-13-27-20-9-7-19(8-10-20)25-11-15-26-16-12-25/h4-10,17H,1-3,11-16H2,(H3,23,24,29).
What are the key properties of [3-[5-(4-morpholin-4-ylphenoxy)pentoxy]phenyl]thiourea?
[3-[5-(4-morpholin-4-ylphenoxy)pentoxy]phenyl]thiourea has a molecular weight of 415.56 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-morpholin-4-ylphenoxy)pentoxy]phenyl]thiourea is sourced from PubChem (CID 24798090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).