ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate

C17H19N3O2S — CID 970961

IUPACethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1
InChIInChI=1S/C17H19N3O2S/c1-4-22-16(21)13-5-7-14(8-6-13)19-17(23)20-15-10-11(2)9-12(3)18-15/h5-10H,4H2,1-3H3,(H2,18,19,20,23)
InChIKeyZLVIDDHFZBYFPT-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.68
Rot. Bonds4

About ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate

ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate (PubChem CID 970961) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate
PubChem CID970961
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Nameethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1
InChIInChI=1S/C17H19N3O2S/c1-4-22-16(21)13-5-7-14(8-6-13)19-17(23)20-15-10-11(2)9-12(3)18-15/h5-10H,4H2,1-3H3,(H2,18,19,20,23)
InChIKeyZLVIDDHFZBYFPT-UHFFFAOYSA-N
XLogP3.68
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.68
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 ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate (CID 970961) is ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1.
What is the InChIKey of ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate?
The InChIKey is ZLVIDDHFZBYFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-4-22-16(21)13-5-7-14(8-6-13)19-17(23)20-15-10-11(2)9-12(3)18-15/h5-10H,4H2,1-3H3,(H2,18,19,20,23).
What are the key properties of ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate?
ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate has a molecular weight of 329.43 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]benzoate is sourced from PubChem (CID 970961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).