1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea

C12H16FN3OS — CID 18952272

IUPAC1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea
SMILESCNC(=S)Nc1cc(F)ccc1N1CCOCC1
InChIInChI=1S/C12H16FN3OS/c1-14-12(18)15-10-8-9(13)2-3-11(10)16-4-6-17-7-5-16/h2-3,8H,4-7H2,1H3,(H2,14,15,18)
InChIKeyXJSKGPGQKIJQSE-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.58
Rot. Bonds2

About 1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea

1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea (PubChem CID 18952272) has the molecular formula C12H16FN3OS and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea
PubChem CID18952272
Molecular FormulaC12H16FN3OS
Molecular Weight269.34 g/mol
Exact Mass269.10
IUPAC Name1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea
SMILESCNC(=S)Nc1cc(F)ccc1N1CCOCC1
InChIInChI=1S/C12H16FN3OS/c1-14-12(18)15-10-8-9(13)2-3-11(10)16-4-6-17-7-5-16/h2-3,8H,4-7H2,1H3,(H2,14,15,18)
InChIKeyXJSKGPGQKIJQSE-UHFFFAOYSA-N
XLogP1.58
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea 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-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea?
The IUPAC name of 1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea (CID 18952272) is 1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea.
What is the SMILES notation for 1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea?
The canonical SMILES for 1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea is CNC(=S)Nc1cc(F)ccc1N1CCOCC1.
What is the InChIKey of 1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea?
The InChIKey is XJSKGPGQKIJQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-14-12(18)15-10-8-9(13)2-3-11(10)16-4-6-17-7-5-16/h2-3,8H,4-7H2,1H3,(H2,14,15,18).
What are the key properties of 1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea?
1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea has a molecular weight of 269.34 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-morpholin-4-ylphenyl)-3-methylthiourea is sourced from PubChem (CID 18952272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).