ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate

C17H19N3O2S — CID 100595852

IUPACethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2cccnc2)c(C)c1
InChIInChI=1S/C17H19N3O2S/c1-3-22-16(21)14-6-7-15(12(2)9-14)20-17(23)19-11-13-5-4-8-18-10-13/h4-10H,3,11H2,1-2H3,(H2,19,20,23)
InChIKeyPGNXRXVNSWOQDF-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.05
Rot. Bonds5

About ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate

ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate (PubChem CID 100595852) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate
PubChem CID100595852
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Nameethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2cccnc2)c(C)c1
InChIInChI=1S/C17H19N3O2S/c1-3-22-16(21)14-6-7-15(12(2)9-14)20-17(23)19-11-13-5-4-8-18-10-13/h4-10H,3,11H2,1-2H3,(H2,19,20,23)
InChIKeyPGNXRXVNSWOQDF-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 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595830
ethyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784814
ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
CID 100591277
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate
CID 100749611
ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 100591857
ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100759940
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100762427
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 763140

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate (CID 100595852) is ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)NCc2cccnc2)c(C)c1.
What is the InChIKey of ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate?
The InChIKey is PGNXRXVNSWOQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-3-22-16(21)14-6-7-15(12(2)9-14)20-17(23)19-11-13-5-4-8-18-10-13/h4-10H,3,11H2,1-2H3,(H2,19,20,23).
What are the key properties of ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate?
ethyl 3-methyl-4-(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 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate is sourced from PubChem (CID 100595852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).