1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea

C22H29N3OS — CID 4623334

IUPAC1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(NCCCN1CCOCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29N3OS/c27-22(23-12-7-13-24-14-16-26-17-15-24)25(18-20-8-3-1-4-9-20)19-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2,(H,23,27)
InChIKeyKZMKKHGMDGPXOP-UHFFFAOYSA-N
MW383.56 g/mol
LogP3.29
Rot. Bonds8

About 1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea

1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4623334) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4623334
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(NCCCN1CCOCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29N3OS/c27-22(23-12-7-13-24-14-16-26-17-15-24)25(18-20-8-3-1-4-9-20)19-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2,(H,23,27)
InChIKeyKZMKKHGMDGPXOP-UHFFFAOYSA-N
XLogP3.29
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 53.29
H-Bond Donors ≤ 51
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 1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)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 1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea (CID 4623334) is 1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea is S=C(NCCCN1CCOCC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is KZMKKHGMDGPXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c27-22(23-12-7-13-24-14-16-26-17-15-24)25(18-20-8-3-1-4-9-20)19-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2,(H,23,27).
What are the key properties of 1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea?
1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 383.56 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4623334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).