1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea

C16H25N3OS — CID 2731414

IUPAC1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NCCCN2CCOCC2)c1
InChIInChI=1S/C16H25N3OS/c1-13-4-5-14(2)15(12-13)18-16(21)17-6-3-7-19-8-10-20-11-9-19/h4-5,12H,3,6-11H2,1-2H3,(H2,17,18,21)
InChIKeyCSMVAMKYTHIOAU-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.31
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea

1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 2731414) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID2731414
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NCCCN2CCOCC2)c1
InChIInChI=1S/C16H25N3OS/c1-13-4-5-14(2)15(12-13)18-16(21)17-6-3-7-19-8-10-20-11-9-19/h4-5,12H,3,6-11H2,1-2H3,(H2,17,18,21)
InChIKeyCSMVAMKYTHIOAU-UHFFFAOYSA-N
XLogP2.31
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.31
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 1-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (CID 2731414) is 1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is Cc1ccc(C)c(NC(=S)NCCCN2CCOCC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is CSMVAMKYTHIOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-13-4-5-14(2)15(12-13)18-16(21)17-6-3-7-19-8-10-20-11-9-19/h4-5,12H,3,6-11H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 307.46 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 2731414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).