2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide

C23H21F2N3O2S — CID 5272241

IUPAC2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2F)ccc1NC(=S)NC(C)c1ccc(F)cc1
InChIInChI=1S/C23H21F2N3O2S/c1-14(15-7-9-16(24)10-8-15)26-23(31)28-20-12-11-17(13-21(20)30-2)27-22(29)18-5-3-4-6-19(18)25/h3-14H,1-2H3,(H,27,29)(H2,26,28,31)
InChIKeyXRQNUTZTXDUUGY-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.27
Rot. Bonds6

About 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide

2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide (PubChem CID 5272241) has the molecular formula C23H21F2N3O2S and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide
PubChem CID5272241
Molecular FormulaC23H21F2N3O2S
Molecular Weight441.50 g/mol
Exact Mass441.13
IUPAC Name2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2F)ccc1NC(=S)NC(C)c1ccc(F)cc1
InChIInChI=1S/C23H21F2N3O2S/c1-14(15-7-9-16(24)10-8-15)26-23(31)28-20-12-11-17(13-21(20)30-2)27-22(29)18-5-3-4-6-19(18)25/h3-14H,1-2H3,(H,27,29)(H2,26,28,31)
InChIKeyXRQNUTZTXDUUGY-UHFFFAOYSA-N
XLogP5.27
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide (CID 5272241) is 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide is COc1cc(NC(=O)c2ccccc2F)ccc1NC(=S)NC(C)c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide?
The InChIKey is XRQNUTZTXDUUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2S/c1-14(15-7-9-16(24)10-8-15)26-23(31)28-20-12-11-17(13-21(20)30-2)27-22(29)18-5-3-4-6-19(18)25/h3-14H,1-2H3,(H,27,29)(H2,26,28,31).
What are the key properties of 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide?
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide has a molecular weight of 441.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide is sourced from PubChem (CID 5272241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).