ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate

C16H15N3O3S — CID 845490

IUPACethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC(=O)c2cccnc2)c1
InChIInChI=1S/C16H15N3O3S/c1-2-22-15(21)11-5-3-7-13(9-11)18-16(23)19-14(20)12-6-4-8-17-10-12/h3-10H,2H2,1H3,(H2,18,19,20,23)
InChIKeyLMPRWFAQGRTBJG-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.39
Rot. Bonds4

About ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate

ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate (PubChem CID 845490) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
PubChem CID845490
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Nameethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC(=O)c2cccnc2)c1
InChIInChI=1S/C16H15N3O3S/c1-2-22-15(21)11-5-3-7-13(9-11)18-16(23)19-14(20)12-6-4-8-17-10-12/h3-10H,2H2,1H3,(H2,18,19,20,23)
InChIKeyLMPRWFAQGRTBJG-UHFFFAOYSA-N
XLogP2.39
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 835033
ethyl 3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]benzoate
CID 53051791
ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 1018527
butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate
CID 2788313
ethyl 2-(pyridine-3-carbonylamino)pyridine-4-carboxylate
CID 108755424
4-ethyl-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 2993529
ethyl 3-acetamidobenzoate
CID 700589
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate
CID 112989376
ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
CID 3846043

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate (CID 845490) is ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate is CCOC(=O)c1cccc(NC(=S)NC(=O)c2cccnc2)c1.
What is the InChIKey of ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate?
The InChIKey is LMPRWFAQGRTBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-2-22-15(21)11-5-3-7-13(9-11)18-16(23)19-14(20)12-6-4-8-17-10-12/h3-10H,2H2,1H3,(H2,18,19,20,23).
What are the key properties of ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate?
ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate has a molecular weight of 329.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate is sourced from PubChem (CID 845490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).