methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate

C16H15FN2O2S — CID 53365035

IUPACmethyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1
InChIInChI=1S/C16H15FN2O2S/c1-10-9-13(7-8-14(10)17)19-16(22)18-12-5-3-11(4-6-12)15(20)21-2/h3-9H,1-2H3,(H2,18,19,22)
InChIKeyTVLKPHGJVMFRMV-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.73
Rot. Bonds3

About methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate

methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate (PubChem CID 53365035) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate
PubChem CID53365035
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Namemethyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1
InChIInChI=1S/C16H15FN2O2S/c1-10-9-13(7-8-14(10)17)19-16(22)18-12-5-3-11(4-6-12)15(20)21-2/h3-9H,1-2H3,(H2,18,19,22)
InChIKeyTVLKPHGJVMFRMV-UHFFFAOYSA-N
XLogP3.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
methyl 4-[(2-fluoro-5-methylphenyl)carbamothioylamino]benzoate
CID 53364822
1-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)thiourea
CID 53488583
1-(4-fluoro-3-methylphenyl)-3-(4-iodophenyl)thiourea
CID 53365050
methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate
CID 46627843
1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea
CID 53365022
1-(4-fluoro-3-methylphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53488596
methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate
CID 53488647
N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide
CID 53488605
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
1-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate (CID 53365035) is methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1.
What is the InChIKey of methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate?
The InChIKey is TVLKPHGJVMFRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-10-9-13(7-8-14(10)17)19-16(22)18-12-5-3-11(4-6-12)15(20)21-2/h3-9H,1-2H3,(H2,18,19,22).
What are the key properties of methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate?
methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate has a molecular weight of 318.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 53365035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).