N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide

C21H18FN3OS — CID 5272217

IUPACN-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(NC(=S)NCc2ccccc2)cc1)c1ccccc1F
InChIInChI=1S/C21H18FN3OS/c22-19-9-5-4-8-18(19)20(26)24-16-10-12-17(13-11-16)25-21(27)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,24,26)(H2,23,25,27)
InChIKeyCREVGCYXCRCFJW-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.56
Rot. Bonds5

About N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide

N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide (PubChem CID 5272217) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide
PubChem CID5272217
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC NameN-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(NC(=S)NCc2ccccc2)cc1)c1ccccc1F
InChIInChI=1S/C21H18FN3OS/c22-19-9-5-4-8-18(19)20(26)24-16-10-12-17(13-11-16)25-21(27)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,24,26)(H2,23,25,27)
InChIKeyCREVGCYXCRCFJW-UHFFFAOYSA-N
XLogP4.56
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide 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

N'-Phenyl-N-benzoylthiourea
CID 728148
Tenovin-1
CID 1013376
N-(4-anilinophenyl)benzamide
CID 681265
N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 766939
Tenovin-6
CID 24772043
4-methyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 801912
N-(4-anilinophenyl)-2-fluorobenzamide
CID 877468
N-[(4-phenylpiperazin-1-yl)carbonothioyl]benzamide
CID 886842
N-((4-(Dimethylamino)phenyl)carbamothioyl)benzenecarboximidic acid
CID 766937
Benzamide, N,N'-(1,3-phenylenebis(iminocarbonothioyl))bis-
CID 3033268
N-(((1,1'-Biphenyl)-4-ylamino)thioxomethyl)benzamide
CID 3034180
N-(4-(Benzoylamino)phenyl)benzamide
CID 231861

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide (CID 5272217) is N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide is O=C(Nc1ccc(NC(=S)NCc2ccccc2)cc1)c1ccccc1F.
What is the InChIKey of N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide?
The InChIKey is CREVGCYXCRCFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS/c22-19-9-5-4-8-18(19)20(26)24-16-10-12-17(13-11-16)25-21(27)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,24,26)(H2,23,25,27).
What are the key properties of N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide?
N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide has a molecular weight of 379.46 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylcarbamothioylamino)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 5272217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).