N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide

C24H22F4N4OS — CID 15955562

IUPACN-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCN(C)c1ccc(CNC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H22F4N4OS/c1-32(2)21-12-7-15(13-19(21)24(26,27)28)14-29-23(34)31-17-10-8-16(9-11-17)30-22(33)18-5-3-4-6-20(18)25/h3-13H,14H2,1-2H3,(H,30,33)(H2,29,31,34)
InChIKeyLWYOSBMHXMMNFE-UHFFFAOYSA-N
MW490.53 g/mol
LogP5.65
Rot. Bonds6

About N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide

N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 15955562) has the molecular formula C24H22F4N4OS and a molecular weight of 490.53 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID15955562
Molecular FormulaC24H22F4N4OS
Molecular Weight490.53 g/mol
Exact Mass490.15
IUPAC NameN-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCN(C)c1ccc(CNC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H22F4N4OS/c1-32(2)21-12-7-15(13-19(21)24(26,27)28)14-29-23(34)31-17-10-8-16(9-11-17)30-22(33)18-5-3-4-6-20(18)25/h3-13H,14H2,1-2H3,(H,30,33)(H2,29,31,34)
InChIKeyLWYOSBMHXMMNFE-UHFFFAOYSA-N
XLogP5.65
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 55.65
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

N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
CID 15955548
N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955540
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide
CID 18416426
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24583903
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016
2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
CID 152665029
N-[4-[[4-(diethylaminomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 55765297
2-fluoro-N-(4-propylphenyl)benzamide
CID 8803034
2-fluoro-N-[4-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]benzamide
CID 55765716
2-fluoro-N-[4-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]benzamide
CID 151067192
2-fluoro-N-[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]benzamide
CID 90396008
2-fluoro-N-[4-[3-(3-methylphenyl)-2-oxopropyl]-3-(trifluoromethyl)phenyl]benzamide
CID 153093321

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide (CID 15955562) is N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide is CN(C)c1ccc(CNC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is LWYOSBMHXMMNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4OS/c1-32(2)21-12-7-15(13-19(21)24(26,27)28)14-29-23(34)31-17-10-8-16(9-11-17)30-22(33)18-5-3-4-6-20(18)25/h3-13H,14H2,1-2H3,(H,30,33)(H2,29,31,34).
What are the key properties of N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide?
N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 490.53 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 15955562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).