3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid

C15H14FN3O2S — CID 133203234

IUPAC3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
SMILESO=C(O)CC(NC(=S)Nc1ccncc1)c1ccc(F)cc1
InChIInChI=1S/C15H14FN3O2S/c16-11-3-1-10(2-4-11)13(9-14(20)21)19-15(22)18-12-5-7-17-8-6-12/h1-8,13H,9H2,(H,20,21)(H2,17,18,19,22)
InChIKeyWGINKCJKYBBLAG-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.72
Rot. Bonds5

About 3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid

3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid (PubChem CID 133203234) has the molecular formula C15H14FN3O2S and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
PubChem CID133203234
Molecular FormulaC15H14FN3O2S
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
SMILESO=C(O)CC(NC(=S)Nc1ccncc1)c1ccc(F)cc1
InChIInChI=1S/C15H14FN3O2S/c16-11-3-1-10(2-4-11)13(9-14(20)21)19-15(22)18-12-5-7-17-8-6-12/h1-8,13H,9H2,(H,20,21)(H2,17,18,19,22)
InChIKeyWGINKCJKYBBLAG-UHFFFAOYSA-N
XLogP2.72
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 133203238
(3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 100569200
3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 133203574
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
(3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid
CID 100570155
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
CID 133203213
1-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
(3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid
CID 100571301
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid (CID 133203234) is 3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid is O=C(O)CC(NC(=S)Nc1ccncc1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid?
The InChIKey is WGINKCJKYBBLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2S/c16-11-3-1-10(2-4-11)13(9-14(20)21)19-15(22)18-12-5-7-17-8-6-12/h1-8,13H,9H2,(H,20,21)(H2,17,18,19,22).
What are the key properties of 3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid?
3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid is sourced from PubChem (CID 133203234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).