ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate

C17H19N3O2S — CID 100595830

IUPACethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCc2cccnc2)c1C
InChIInChI=1S/C17H19N3O2S/c1-3-22-16(21)14-7-4-8-15(12(14)2)20-17(23)19-11-13-6-5-9-18-10-13/h4-10H,3,11H2,1-2H3,(H2,19,20,23)
InChIKeyLDUNYYROPWIJQH-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.05
Rot. Bonds5

About ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate

ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate (PubChem CID 100595830) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
PubChem CID100595830
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Nameethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCc2cccnc2)c1C
InChIInChI=1S/C17H19N3O2S/c1-3-22-16(21)14-7-4-8-15(12(14)2)20-17(23)19-11-13-6-5-9-18-10-13/h4-10H,3,11H2,1-2H3,(H2,19,20,23)
InChIKeyLDUNYYROPWIJQH-UHFFFAOYSA-N
XLogP3.05
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.05
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

ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595852
ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100606790
ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate
CID 108963634
2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 62948416
methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100629493
ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate
CID 4996691
methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate
CID 100665790
2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 100639374
ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide
CID 7678953
ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681834

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate (CID 100595830) is ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate is CCOC(=O)c1cccc(NC(=S)NCc2cccnc2)c1C.
What is the InChIKey of ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate?
The InChIKey is LDUNYYROPWIJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-3-22-16(21)14-7-4-8-15(12(14)2)20-17(23)19-11-13-6-5-9-18-10-13/h4-10H,3,11H2,1-2H3,(H2,19,20,23).
What are the key properties of ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate?
ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate has a molecular weight of 329.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate is sourced from PubChem (CID 100595830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).