2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide

C23H21FN2O2S — CID 17133406

IUPAC2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(OCCCc2ccccc2)c1)c1ccccc1F
InChIInChI=1S/C23H21FN2O2S/c24-21-14-5-4-13-20(21)22(27)26-23(29)25-18-11-6-12-19(16-18)28-15-7-10-17-8-2-1-3-9-17/h1-6,8-9,11-14,16H,7,10,15H2,(H2,25,26,27,29)
InChIKeySKSNCWXOLGMIFR-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.96
Rot. Bonds7

About 2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide

2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17133406) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
PubChem CID17133406
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC Name2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(OCCCc2ccccc2)c1)c1ccccc1F
InChIInChI=1S/C23H21FN2O2S/c24-21-14-5-4-13-20(21)22(27)26-23(29)25-18-11-6-12-19(16-18)28-15-7-10-17-8-2-1-3-9-17/h1-6,8-9,11-14,16H,7,10,15H2,(H2,25,26,27,29)
InChIKeySKSNCWXOLGMIFR-UHFFFAOYSA-N
XLogP4.96
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[[3-(3-phenylpropoxy)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

Related Compounds

3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133425
2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 4958343
2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17231666
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
2-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142302
2-chloro-N-[3-(3-phenylpropoxy)phenyl]benzamide
CID 17133169
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 174481521

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide (CID 17133406) is 2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(OCCCc2ccccc2)c1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is SKSNCWXOLGMIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c24-21-14-5-4-13-20(21)22(27)26-23(29)25-18-11-6-12-19(16-18)28-15-7-10-17-8-2-1-3-9-17/h1-6,8-9,11-14,16H,7,10,15H2,(H2,25,26,27,29).
What are the key properties of 2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 408.50 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17133406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).