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

C23H21F2N3OS — CID 5272236

IUPAC2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]benzamide
SMILESCc1cc(NC(=S)NC(C)c2ccc(F)cc2)ccc1NC(=O)c1ccccc1F
InChIInChI=1S/C23H21F2N3OS/c1-14-13-18(27-23(30)26-15(2)16-7-9-17(24)10-8-16)11-12-21(14)28-22(29)19-5-3-4-6-20(19)25/h3-13,15H,1-2H3,(H,28,29)(H2,26,27,30)
InChIKeyPDCXXGAUIABRGY-UHFFFAOYSA-N
MW425.50 g/mol
LogP5.57
Rot. Bonds5

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

2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]benzamide (PubChem CID 5272236) has the molecular formula C23H21F2N3OS and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]benzamide
PubChem CID5272236
Molecular FormulaC23H21F2N3OS
Molecular Weight425.50 g/mol
Exact Mass425.14
IUPAC Name2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]benzamide
SMILESCc1cc(NC(=S)NC(C)c2ccc(F)cc2)ccc1NC(=O)c1ccccc1F
InChIInChI=1S/C23H21F2N3OS/c1-14-13-18(27-23(30)26-15(2)16-7-9-17(24)10-8-16)11-12-21(14)28-22(29)19-5-3-4-6-20(19)25/h3-13,15H,1-2H3,(H,28,29)(H2,26,27,30)
InChIKeyPDCXXGAUIABRGY-UHFFFAOYSA-N
XLogP5.57
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]benzamide (CID 5272236) is 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]benzamide is Cc1cc(NC(=S)NC(C)c2ccc(F)cc2)ccc1NC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]benzamide?
The InChIKey is PDCXXGAUIABRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3OS/c1-14-13-18(27-23(30)26-15(2)16-7-9-17(24)10-8-16)11-12-21(14)28-22(29)19-5-3-4-6-20(19)25/h3-13,15H,1-2H3,(H,28,29)(H2,26,27,30).
What are the key properties of 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]benzamide?
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]benzamide has a molecular weight of 425.50 g/mol, XLogP of 5.57, 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-methylphenyl]benzamide is sourced from PubChem (CID 5272236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).