2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid

C19H20N2O2S — CID 139975631

IUPAC2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid
SMILESC=CCN(C(=S)Nc1ccccc1C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C19H20N2O2S/c1-3-13-21(15-9-5-4-6-10-15)19(24)20-17-12-8-7-11-16(17)14(2)18(22)23/h3-12,14H,1,13H2,2H3,(H,20,24)(H,22,23)
InChIKeyWYAAHJMOUPVYFE-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.26
Rot. Bonds6

About 2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid

2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid (PubChem CID 139975631) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid
PubChem CID139975631
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid
SMILESC=CCN(C(=S)Nc1ccccc1C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C19H20N2O2S/c1-3-13-21(15-9-5-4-6-10-15)19(24)20-17-12-8-7-11-16(17)14(2)18(22)23/h3-12,14H,1,13H2,2H3,(H,20,24)(H,22,23)
InChIKeyWYAAHJMOUPVYFE-UHFFFAOYSA-N
XLogP4.26
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-phenyl-N-prop-2-enylpropanamide
CID 14417035
3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea
CID 2958860
2-[methylsulfonyl(prop-2-enyl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 113148147
2,2,2-trichloro-N-phenyl-N-prop-2-enylacetamide
CID 10901943
2-(2-propan-2-ylphenyl)propanoic acid
CID 66999361
N-[(E)-but-2-en-2-yl]-N-prop-2-enylaniline
CID 142821122
methyl 2-[[2-oxo-2-(N-prop-2-enylanilino)ethyl]amino]benzoate
CID 30575321
3-(3,4-dichlorophenyl)-1-phenyl-1-prop-2-enylurea
CID 20787917
2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid
CID 139975666
N-phenyl-N-prop-2-enylcyclopropanecarboxamide
CID 78836355
2-[3-(benzylamino)-2-methylphenyl]propanoic acid
CID 19764564
2,3,3,3-tetrafluoro-2-methyl-N-phenyl-N-prop-2-enylpropanamide
CID 118052424

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid (CID 139975631) is 2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid is C=CCN(C(=S)Nc1ccccc1C(C)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid?
The InChIKey is WYAAHJMOUPVYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-3-13-21(15-9-5-4-6-10-15)19(24)20-17-12-8-7-11-16(17)14(2)18(22)23/h3-12,14H,1,13H2,2H3,(H,20,24)(H,22,23).
What are the key properties of 2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid?
2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid has a molecular weight of 340.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[phenyl(prop-2-enyl)carbamothioyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 139975631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).