2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide

C22H14F4N4OS — CID 73053171

IUPAC2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
SMILESN#Cc1ccc(NC(=S)Nc2ccccc2C(=O)Nc2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H14F4N4OS/c23-14-6-9-15(10-7-14)28-20(31)17-3-1-2-4-19(17)30-21(32)29-16-8-5-13(12-27)18(11-16)22(24,25)26/h1-11H,(H,28,31)(H2,29,30,32)
InChIKeyCWSVFECDADGGJM-UHFFFAOYSA-N
MW458.44 g/mol
LogP5.78
Rot. Bonds4

About 2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide

2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide (PubChem CID 73053171) has the molecular formula C22H14F4N4OS and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
PubChem CID73053171
Molecular FormulaC22H14F4N4OS
Molecular Weight458.44 g/mol
Exact Mass458.08
IUPAC Name2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
SMILESN#Cc1ccc(NC(=S)Nc2ccccc2C(=O)Nc2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H14F4N4OS/c23-14-6-9-15(10-7-14)28-20(31)17-3-1-2-4-19(17)30-21(32)29-16-8-5-13(12-27)18(11-16)22(24,25)26/h1-11H,(H,28,31)(H2,29,30,32)
InChIKeyCWSVFECDADGGJM-UHFFFAOYSA-N
XLogP5.78
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide (CID 73053171) is 2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide is N#Cc1ccc(NC(=S)Nc2ccccc2C(=O)Nc2ccc(F)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide?
The InChIKey is CWSVFECDADGGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N4OS/c23-14-6-9-15(10-7-14)28-20(31)17-3-1-2-4-19(17)30-21(32)29-16-8-5-13(12-27)18(11-16)22(24,25)26/h1-11H,(H,28,31)(H2,29,30,32).
What are the key properties of 2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide?
2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide has a molecular weight of 458.44 g/mol, XLogP of 5.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 73053171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).