2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide

C25H21FN4OS — CID 15955489

IUPAC2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1cnc2ccccc2c1
InChIInChI=1S/C25H21FN4OS/c1-16(18-14-17-6-2-5-9-23(17)27-15-18)28-25(32)30-20-12-10-19(11-13-20)29-24(31)21-7-3-4-8-22(21)26/h2-16H,1H3,(H,29,31)(H2,28,30,32)
InChIKeyPLRKIMRBRNZPLQ-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.67
Rot. Bonds5

About 2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide

2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide (PubChem CID 15955489) has the molecular formula C25H21FN4OS and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide
PubChem CID15955489
Molecular FormulaC25H21FN4OS
Molecular Weight444.54 g/mol
Exact Mass444.14
IUPAC Name2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1cnc2ccccc2c1
InChIInChI=1S/C25H21FN4OS/c1-16(18-14-17-6-2-5-9-23(17)27-15-18)28-25(32)30-20-12-10-19(11-13-20)29-24(31)21-7-3-4-8-22(21)26/h2-16H,1H3,(H,29,31)(H2,28,30,32)
InChIKeyPLRKIMRBRNZPLQ-UHFFFAOYSA-N
XLogP5.67
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.67
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-quinolin-3-ylethylcarbamothioylamino)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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide (CID 15955489) is 2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide is CC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1cnc2ccccc2c1.
What is the InChIKey of 2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide?
The InChIKey is PLRKIMRBRNZPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4OS/c1-16(18-14-17-6-2-5-9-23(17)27-15-18)28-25(32)30-20-12-10-19(11-13-20)29-24(31)21-7-3-4-8-22(21)26/h2-16H,1H3,(H,29,31)(H2,28,30,32).
What are the key properties of 2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide?
2-fluoro-N-[4-(1-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 5.67, 5 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-quinolin-3-ylethylcarbamothioylamino)phenyl]benzamide is sourced from PubChem (CID 15955489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).