2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide

C23H18F5N3OS — CID 5272232

IUPAC2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C23H18F5N3OS/c1-13(14-6-8-15(24)9-7-14)29-22(33)30-16-10-11-20(18(12-16)23(26,27)28)31-21(32)17-4-2-3-5-19(17)25/h2-13H,1H3,(H,31,32)(H2,29,30,33)
InChIKeyMDUDHPUGGCLMJR-UHFFFAOYSA-N
MW479.47 g/mol
LogP6.28
Rot. Bonds5

About 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide

2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 5272232) has the molecular formula C23H18F5N3OS and a molecular weight of 479.47 g/mol. Its IUPAC name is 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide
PubChem CID5272232
Molecular FormulaC23H18F5N3OS
Molecular Weight479.47 g/mol
Exact Mass479.11
IUPAC Name2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C23H18F5N3OS/c1-13(14-6-8-15(24)9-7-14)29-22(33)30-16-10-11-20(18(12-16)23(26,27)28)31-21(32)17-4-2-3-5-19(17)25/h2-13H,1H3,(H,31,32)(H2,29,30,33)
InChIKeyMDUDHPUGGCLMJR-UHFFFAOYSA-N
XLogP6.28
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-((4-(Dimethylamino)phenyl)carbamothioyl)benzenecarboximidic acid
CID 766937
1-Benzoyl-3-(alpha,alpha,alpha-trifluoro-ortho-tolyl)-2-thiourea
CID 3410064
N-(2-fluorobenzoyl)-N'-[2-(trifluoromethyl)phenyl]thiourea
CID 881394
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
CID 5271138
2-fluoro-N-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]benzamide
CID 5272222
N-[4-[[(1R)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272224
N-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272225
N-[4-[1-(4-bromophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272226
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272227
N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272233
N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272235
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methyl-phenyl]benzamide
CID 5272236

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide (CID 5272232) is 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide is CC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)c(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MDUDHPUGGCLMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N3OS/c1-13(14-6-8-15(24)9-7-14)29-22(33)30-16-10-11-20(18(12-16)23(26,27)28)31-21(32)17-4-2-3-5-19(17)25/h2-13H,1H3,(H,31,32)(H2,29,30,33).
What are the key properties of 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide?
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 479.47 g/mol, XLogP of 6.28, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 5272232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).