1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea

C13H18BrN3OS — CID 2254918

IUPAC1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3OS/c14-11-1-3-12(4-2-11)16-13(19)15-5-6-17-7-9-18-10-8-17/h1-4H,5-10H2,(H2,15,16,19)
InChIKeyXWROPNMGFIALLY-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.07
Rot. Bonds4

About 1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea

1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 2254918) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID2254918
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3OS/c14-11-1-3-12(4-2-11)16-13(19)15-5-6-17-7-9-18-10-8-17/h1-4H,5-10H2,(H2,15,16,19)
InChIKeyXWROPNMGFIALLY-UHFFFAOYSA-N
XLogP2.07
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)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-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea (CID 2254918) is 1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea is S=C(NCCN1CCOCC1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is XWROPNMGFIALLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c14-11-1-3-12(4-2-11)16-13(19)15-5-6-17-7-9-18-10-8-17/h1-4H,5-10H2,(H2,15,16,19).
What are the key properties of 1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 344.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 2254918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).