methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate

C16H13FN2O3S — CID 17175619

IUPACmethyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2ccccc2F)c1
InChIInChI=1S/C16H13FN2O3S/c1-22-15(21)11-6-4-5-10(9-11)14(20)19-16(23)18-13-8-3-2-7-12(13)17/h2-9H,1H3,(H2,18,19,20,23)
InChIKeyHZNJHMBVGHBTDL-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.74
Rot. Bonds3

About methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate

methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate (PubChem CID 17175619) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate
PubChem CID17175619
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Namemethyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2ccccc2F)c1
InChIInChI=1S/C16H13FN2O3S/c1-22-15(21)11-6-4-5-10(9-11)14(20)19-16(23)18-13-8-3-2-7-12(13)17/h2-9H,1H3,(H2,18,19,20,23)
InChIKeyHZNJHMBVGHBTDL-UHFFFAOYSA-N
XLogP2.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate 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

methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175730
N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide
CID 880113
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
CID 880254
methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17175604
methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate
CID 17186901
methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate
CID 17175537
3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide
CID 22779598
methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate
CID 17188675
N-[(2-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099525
3-N-(2,6-difluorophenyl)-1-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057449
3-fluoro-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 881399
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate (CID 17175619) is methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(=S)Nc2ccccc2F)c1.
What is the InChIKey of methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate?
The InChIKey is HZNJHMBVGHBTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-22-15(21)11-6-4-5-10(9-11)14(20)19-16(23)18-13-8-3-2-7-12(13)17/h2-9H,1H3,(H2,18,19,20,23).
What are the key properties of methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate?
methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate has a molecular weight of 332.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17175619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).