2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide

C23H21FN2OS — CID 139232887

IUPAC2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide
SMILESCc1ccc(NC(=S)NC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)cc1
InChIInChI=1S/C23H21FN2OS/c1-15-8-11-19(12-9-15)25-23(28)26-22(27)16(2)18-10-13-20(21(24)14-18)17-6-4-3-5-7-17/h3-14,16H,1-2H3,(H2,25,26,27,28)
InChIKeyXTHHFMTVTAKFEG-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.42
Rot. Bonds4

About 2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide

2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide (PubChem CID 139232887) has the molecular formula C23H21FN2OS and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide
PubChem CID139232887
Molecular FormulaC23H21FN2OS
Molecular Weight392.50 g/mol
Exact Mass392.14
IUPAC Name2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide
SMILESCc1ccc(NC(=S)NC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)cc1
InChIInChI=1S/C23H21FN2OS/c1-15-8-11-19(12-9-15)25-23(28)26-22(27)16(2)18-10-13-20(21(24)14-18)17-6-4-3-5-7-17/h3-14,16H,1-2H3,(H2,25,26,27,28)
InChIKeyXTHHFMTVTAKFEG-UHFFFAOYSA-N
XLogP5.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(2,5-dimethylphenyl)-2-(3-fluoro-4-phenylphenyl)propanamide
CID 850717
N-(2,4-dimethylphenyl)-2-(3-fluoro-4-phenylphenyl)propanamide
CID 11841736
(2R)-2-(3-fluoro-4-phenylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 67307773
(2S)-N-(3,5-difluorophenyl)-2-(3-fluoro-4-phenylphenyl)propanamide
CID 985824
(2R)-2-(3-fluoro-4-phenylphenyl)-N-(2-methylphenyl)propanamide
CID 850709
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
(2R)-2-(3-fluoro-4-phenylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 40961510
N-[2-(chloromethyl)phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide
CID 11233966
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
methyl 2-[3-fluoro-4-[4-[(3-phenyl-1,2-oxazol-5-yl)amino]phenyl]phenyl]propanoate
CID 164669444

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide?
The IUPAC name of 2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide (CID 139232887) is 2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide.
What is the SMILES notation for 2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide?
The canonical SMILES for 2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide is Cc1ccc(NC(=S)NC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)cc1.
What is the InChIKey of 2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide?
The InChIKey is XTHHFMTVTAKFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2OS/c1-15-8-11-19(12-9-15)25-23(28)26-22(27)16(2)18-10-13-20(21(24)14-18)17-6-4-3-5-7-17/h3-14,16H,1-2H3,(H2,25,26,27,28).
What are the key properties of 2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide?
2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide has a molecular weight of 392.50 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide is sourced from PubChem (CID 139232887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).