1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea

C15H14FN3O2S — CID 730484

IUPAC1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea
SMILESO=C(COc1ccccc1)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C15H14FN3O2S/c16-11-6-8-12(9-7-11)17-15(22)19-18-14(20)10-21-13-4-2-1-3-5-13/h1-9H,10H2,(H,18,20)(H2,17,19,22)
InChIKeyCIVYBFFCFSPPIM-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.22
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea

1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea (PubChem CID 730484) has the molecular formula C15H14FN3O2S and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea
PubChem CID730484
Molecular FormulaC15H14FN3O2S
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea
SMILESO=C(COc1ccccc1)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C15H14FN3O2S/c16-11-6-8-12(9-7-11)17-15(22)19-18-14(20)10-21-13-4-2-1-3-5-13/h1-9H,10H2,(H,18,20)(H2,17,19,22)
InChIKeyCIVYBFFCFSPPIM-UHFFFAOYSA-N
XLogP2.22
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 968555
1-(4-fluorophenyl)-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
CID 968340
1-(4-fluorophenyl)-3-[(2-naphthalen-2-yloxyacetyl)amino]thiourea
CID 3490888
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea
CID 972409
N-[4-[(4-fluorophenyl)methylamino]phenyl]-2-phenoxyacetamide
CID 112982473
[2-(4-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2485751
2-(4-fluorophenoxy)-N-(4-hydroxyphenyl)acetamide
CID 9323790
1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469661
N-[4-(carbamothioylamino)phenyl]-2-phenoxyacetamide
CID 169359471
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9427864

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea (CID 730484) is 1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea is O=C(COc1ccccc1)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea?
The InChIKey is CIVYBFFCFSPPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2S/c16-11-6-8-12(9-7-11)17-15(22)19-18-14(20)10-21-13-4-2-1-3-5-13/h1-9H,10H2,(H,18,20)(H2,17,19,22).
What are the key properties of 1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea?
1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea has a molecular weight of 319.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea is sourced from PubChem (CID 730484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).