methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate

C15H12ClFN2O2S — CID 53488647

IUPACmethyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)Nc2cccc(Cl)c2F)cc1
InChIInChI=1S/C15H12ClFN2O2S/c1-21-14(20)9-5-7-10(8-6-9)18-15(22)19-12-4-2-3-11(16)13(12)17/h2-8H,1H3,(H2,18,19,22)
InChIKeyHEMYFRVQRWDCIT-UHFFFAOYSA-N
MW338.79 g/mol
LogP4.07
Rot. Bonds3

About methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate

methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate (PubChem CID 53488647) has the molecular formula C15H12ClFN2O2S and a molecular weight of 338.79 g/mol. Its IUPAC name is methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate
PubChem CID53488647
Molecular FormulaC15H12ClFN2O2S
Molecular Weight338.79 g/mol
Exact Mass338.03
IUPAC Namemethyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)Nc2cccc(Cl)c2F)cc1
InChIInChI=1S/C15H12ClFN2O2S/c1-21-14(20)9-5-7-10(8-6-9)18-15(22)19-12-4-2-3-11(16)13(12)17/h2-8H,1H3,(H2,18,19,22)
InChIKeyHEMYFRVQRWDCIT-UHFFFAOYSA-N
XLogP4.07
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 54.07
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-chloro-2-fluorophenyl)-3-(3,5-dimethylphenyl)thiourea
CID 53365078
methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate
CID 5499398
1-(3-chloro-2-fluorophenyl)-3-(3-methylphenyl)thiourea
CID 53365077
methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate
CID 53365035
methyl 4-[(2-fluoro-5-methylphenyl)carbamothioylamino]benzoate
CID 53364822
1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364922
methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate
CID 112988576
methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate
CID 100641665
1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 53488642
methyl 3-bromo-4-[(3-chloro-2-fluoroanilino)methyl]benzoate
CID 102766487
methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 5254098
methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate
CID 11210899

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate (CID 53488647) is methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)Nc2cccc(Cl)c2F)cc1.
What is the InChIKey of methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate?
The InChIKey is HEMYFRVQRWDCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O2S/c1-21-14(20)9-5-7-10(8-6-9)18-15(22)19-12-4-2-3-11(16)13(12)17/h2-8H,1H3,(H2,18,19,22).
What are the key properties of methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate?
methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate has a molecular weight of 338.79 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 53488647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).