methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate

C16H15FN2O3S — CID 100641665

IUPACmethyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C16H15FN2O3S/c1-21-14-8-3-10(15(20)22-2)9-13(14)19-16(23)18-12-6-4-11(17)5-7-12/h3-9H,1-2H3,(H2,18,19,23)
InChIKeyCBTMLAOETKKLFP-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.43
Rot. Bonds4

About methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate

methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate (PubChem CID 100641665) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate
PubChem CID100641665
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Namemethyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C16H15FN2O3S/c1-21-14-8-3-10(15(20)22-2)9-13(14)19-16(23)18-12-6-4-11(17)5-7-12/h3-9H,1-2H3,(H2,18,19,23)
InChIKeyCBTMLAOETKKLFP-UHFFFAOYSA-N
XLogP3.43
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide
CID 924135
methyl 4-[(2-fluoro-5-methylphenyl)carbamothioylamino]benzoate
CID 53364822
methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987036
methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 44999647
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760
3-anilino-N-(4-fluorophenyl)-4-methoxybenzamide
CID 18626285
methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate
CID 53365035
dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489159
3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
CID 54111046
3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid
CID 54445185
methyl 4-[(2-methoxy-5-methylphenyl)carbamoylamino]benzoate
CID 108992050
methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate
CID 53488647

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate (CID 100641665) is methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(NC(=S)Nc2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate?
The InChIKey is CBTMLAOETKKLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-21-14-8-3-10(15(20)22-2)9-13(14)19-16(23)18-12-6-4-11(17)5-7-12/h3-9H,1-2H3,(H2,18,19,23).
What are the key properties of methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate?
methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate has a molecular weight of 334.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate is sourced from PubChem (CID 100641665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).