2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide

C21H14F5N3OS — CID 152665029

IUPAC2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cc(F)cc(C(F)(F)F)c2)cc1)c1ccccc1F
InChIInChI=1S/C21H14F5N3OS/c22-13-9-12(21(24,25)26)10-16(11-13)29-20(31)28-15-7-5-14(6-8-15)27-19(30)17-3-1-2-4-18(17)23/h1-11H,(H,27,30)(H2,28,29,31)
InChIKeyZKIFKNIDPGOLNV-UHFFFAOYSA-N
MW451.42 g/mol
LogP6.04
Rot. Bonds4

About 2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide

2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide (PubChem CID 152665029) has the molecular formula C21H14F5N3OS and a molecular weight of 451.42 g/mol. Its IUPAC name is 2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
PubChem CID152665029
Molecular FormulaC21H14F5N3OS
Molecular Weight451.42 g/mol
Exact Mass451.08
IUPAC Name2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cc(F)cc(C(F)(F)F)c2)cc1)c1ccccc1F
InChIInChI=1S/C21H14F5N3OS/c22-13-9-12(21(24,25)26)10-16(11-13)29-20(31)28-15-7-5-14(6-8-15)27-19(30)17-3-1-2-4-18(17)23/h1-11H,(H,27,30)(H2,28,29,31)
InChIKeyZKIFKNIDPGOLNV-UHFFFAOYSA-N
XLogP6.04
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 56.04
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-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]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

2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
CID 15955556
N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955740
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
2-fluoro-N-[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]benzamide
CID 90396008
2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide
CID 15955682
N-[3-fluoro-5-(trifluoromethyl)phenyl]-5-phenyl-2-(trifluoromethyl)furan-3-carboxamide
CID 54761409
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24583903
N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955562
N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955499
N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955540
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145
2-fluoro-N-[4-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]benzamide
CID 151067192

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide (CID 152665029) is 2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide is O=C(Nc1ccc(NC(=S)Nc2cc(F)cc(C(F)(F)F)c2)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is ZKIFKNIDPGOLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N3OS/c22-13-9-12(21(24,25)26)10-16(11-13)29-20(31)28-15-7-5-14(6-8-15)27-19(30)17-3-1-2-4-18(17)23/h1-11H,(H,27,30)(H2,28,29,31).
What are the key properties of 2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide?
2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 451.42 g/mol, XLogP of 6.04, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 152665029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).