methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate

C14H13N3O2S — CID 726295

IUPACmethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)Nc2ccccn2)cc1
InChIInChI=1S/C14H13N3O2S/c1-19-13(18)10-5-7-11(8-6-10)16-14(20)17-12-4-2-3-9-15-12/h2-9H,1H3,(H2,15,16,17,20)
InChIKeyDWZLBWQNMNGXIJ-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.68
Rot. Bonds3

About methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate

methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate (PubChem CID 726295) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate
PubChem CID726295
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Namemethyl 4-(pyridin-2-ylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)Nc2ccccn2)cc1
InChIInChI=1S/C14H13N3O2S/c1-19-13(18)10-5-7-11(8-6-10)16-14(20)17-12-4-2-3-9-15-12/h2-9H,1H3,(H2,15,16,17,20)
InChIKeyDWZLBWQNMNGXIJ-UHFFFAOYSA-N
XLogP2.68
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.68
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

methyl 4-[[2-oxo-2-(pyridin-2-ylamino)acetyl]amino]benzoate
CID 108525910
methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873802
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate
CID 100572550
methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
CID 1048113
ethyl 4-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]benzoate
CID 156597569
ethyl 4-[(5-methyl-2-pyridinyl)carbamothioylamino]benzoate
CID 19686092
methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate
CID 53365035
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169
methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate
CID 54788163
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
methyl 4-[[4-methoxy-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
CID 90266337

Frequently Asked Questions

What is the IUPAC name of methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate?
The IUPAC name of methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate (CID 726295) is methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate is COC(=O)c1ccc(NC(=S)Nc2ccccn2)cc1.
What is the InChIKey of methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate?
The InChIKey is DWZLBWQNMNGXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-19-13(18)10-5-7-11(8-6-10)16-14(20)17-12-4-2-3-9-15-12/h2-9H,1H3,(H2,15,16,17,20).
What are the key properties of methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate?
methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate has a molecular weight of 287.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate is sourced from PubChem (CID 726295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).