methyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate

C15H15N3O2S — CID 942896

IUPACmethyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)Nc2ccccn2)cc1
InChIInChI=1S/C15H15N3O2S/c1-20-14(19)10-11-5-7-12(8-6-11)17-15(21)18-13-4-2-3-9-16-13/h2-9H,10H2,1H3,(H2,16,17,18,21)
InChIKeyUMJWZTYMJLUFAD-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.61
Rot. Bonds4

About methyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate

methyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate (PubChem CID 942896) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate
PubChem CID942896
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Namemethyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)Nc2ccccn2)cc1
InChIInChI=1S/C15H15N3O2S/c1-20-14(19)10-11-5-7-12(8-6-11)17-15(21)18-13-4-2-3-9-16-13/h2-9H,10H2,1H3,(H2,16,17,18,21)
InChIKeyUMJWZTYMJLUFAD-UHFFFAOYSA-N
XLogP2.61
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate (CID 942896) is methyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate is COC(=O)Cc1ccc(NC(=S)Nc2ccccn2)cc1.
What is the InChIKey of methyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate?
The InChIKey is UMJWZTYMJLUFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-20-14(19)10-11-5-7-12(8-6-11)17-15(21)18-13-4-2-3-9-16-13/h2-9H,10H2,1H3,(H2,16,17,18,21).
What are the key properties of methyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate?
methyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate has a molecular weight of 301.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(pyridin-2-ylcarbamothioylamino)phenyl]acetate is sourced from PubChem (CID 942896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).