methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate

C15H13N3O3S — CID 827118

IUPACmethyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1
InChIInChI=1S/C15H13N3O3S/c1-21-14(20)10-4-6-12(7-5-10)17-15(22)18-13(19)11-3-2-8-16-9-11/h2-9H,1H3,(H2,17,18,19,22)
InChIKeyLGPCUGOUQYXWKB-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.00
Rot. Bonds3

About methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate

methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate (PubChem CID 827118) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate
PubChem CID827118
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Namemethyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1
InChIInChI=1S/C15H13N3O3S/c1-21-14(20)10-4-6-12(7-5-10)17-15(22)18-13(19)11-3-2-8-16-9-11/h2-9H,1H3,(H2,17,18,19,22)
InChIKeyLGPCUGOUQYXWKB-UHFFFAOYSA-N
XLogP2.00
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(pyridine-3-carbonylcarbamothioylamino)benzoate?
The IUPAC name of methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate (CID 827118) is methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate is COC(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1.
What is the InChIKey of methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate?
The InChIKey is LGPCUGOUQYXWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-21-14(20)10-4-6-12(7-5-10)17-15(22)18-13(19)11-3-2-8-16-9-11/h2-9H,1H3,(H2,17,18,19,22).
What are the key properties of methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate?
methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate has a molecular weight of 315.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate is sourced from PubChem (CID 827118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).