N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide

C23H18F2N4OS — CID 5272235

IUPACN-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)c(C#N)c1)c1ccc(F)cc1
InChIInChI=1S/C23H18F2N4OS/c1-14(15-6-8-17(24)9-7-15)27-23(31)28-18-10-11-21(16(12-18)13-26)29-22(30)19-4-2-3-5-20(19)25/h2-12,14H,1H3,(H,29,30)(H2,27,28,31)
InChIKeyPEOGCRADENDYID-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.14
Rot. Bonds5

About N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide

N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 5272235) has the molecular formula C23H18F2N4OS and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID5272235
Molecular FormulaC23H18F2N4OS
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)c(C#N)c1)c1ccc(F)cc1
InChIInChI=1S/C23H18F2N4OS/c1-14(15-6-8-17(24)9-7-15)27-23(31)28-18-10-11-21(16(12-18)13-26)29-22(30)19-4-2-3-5-20(19)25/h2-12,14H,1H3,(H,29,30)(H2,27,28,31)
InChIKeyPEOGCRADENDYID-UHFFFAOYSA-N
XLogP5.14
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.14
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-(3-Cyano-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-N-methyl-benzamide
CID 11730796
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
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide
CID 5272232
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methyl-phenyl]benzamide
CID 5272236
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methyl-phenyl]benzamide
CID 5272239
3-[3-(3-Cyano-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzamide
CID 11733617
N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]-2-fluorobenzamide
CID 22012704

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide (CID 5272235) is N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide is CC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)c(C#N)c1)c1ccc(F)cc1.
What is the InChIKey of N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is PEOGCRADENDYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4OS/c1-14(15-6-8-17(24)9-7-15)27-23(31)28-18-10-11-21(16(12-18)13-26)29-22(30)19-4-2-3-5-20(19)25/h2-12,14H,1H3,(H,29,30)(H2,27,28,31).
What are the key properties of N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 436.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 5272235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).