1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea

C15H23N3OS — CID 800454

IUPAC1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cccc(NC(=S)NCCN2CCOCC2)c1C
InChIInChI=1S/C15H23N3OS/c1-12-4-3-5-14(13(12)2)17-15(20)16-6-7-18-8-10-19-11-9-18/h3-5H,6-11H2,1-2H3,(H2,16,17,20)
InChIKeyYQJPUDTUBWJUBS-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.92
Rot. Bonds4

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

1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 800454) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID800454
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cccc(NC(=S)NCCN2CCOCC2)c1C
InChIInChI=1S/C15H23N3OS/c1-12-4-3-5-14(13(12)2)17-15(20)16-6-7-18-8-10-19-11-9-18/h3-5H,6-11H2,1-2H3,(H2,16,17,20)
InChIKeyYQJPUDTUBWJUBS-UHFFFAOYSA-N
XLogP1.92
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea (CID 800454) is 1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea is Cc1cccc(NC(=S)NCCN2CCOCC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is YQJPUDTUBWJUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-12-4-3-5-14(13(12)2)17-15(20)16-6-7-18-8-10-19-11-9-18/h3-5H,6-11H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 293.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 800454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).