4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide

C20H16FN3OS — CID 1167022

IUPAC4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H16FN3OS/c21-17-5-3-16(4-6-17)19(25)24-20(26)23-18-7-1-14(2-8-18)13-15-9-11-22-12-10-15/h1-12H,13H2,(H2,23,24,25,26)
InChIKeyLBJFXIBNNRPDFW-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.94
Rot. Bonds4

About 4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide

4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide (PubChem CID 1167022) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
PubChem CID1167022
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H16FN3OS/c21-17-5-3-16(4-6-17)19(25)24-20(26)23-18-7-1-14(2-8-18)13-15-9-11-22-12-10-15/h1-12H,13H2,(H2,23,24,25,26)
InChIKeyLBJFXIBNNRPDFW-UHFFFAOYSA-N
XLogP3.94
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]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 4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide (CID 1167022) is 4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is LBJFXIBNNRPDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS/c21-17-5-3-16(4-6-17)19(25)24-20(26)23-18-7-1-14(2-8-18)13-15-9-11-22-12-10-15/h1-12H,13H2,(H2,23,24,25,26).
What are the key properties of 4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 365.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1167022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).