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

C16H17N3O2S — CID 3342377

IUPACethyl 4-[(6-methyl-2-pyridinyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2cccc(C)n2)cc1
InChIInChI=1S/C16H17N3O2S/c1-3-21-15(20)12-7-9-13(10-8-12)18-16(22)19-14-6-4-5-11(2)17-14/h4-10H,3H2,1-2H3,(H2,17,18,19,22)
InChIKeyBWYMAOHZBZWWMR-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.38
Rot. Bonds4

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

ethyl 4-[(6-methyl-2-pyridinyl)carbamothioylamino]benzoate (PubChem CID 3342377) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is ethyl 4-[(6-methyl-2-pyridinyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6-methyl-2-pyridinyl)carbamothioylamino]benzoate
PubChem CID3342377
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Nameethyl 4-[(6-methyl-2-pyridinyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2cccc(C)n2)cc1
InChIInChI=1S/C16H17N3O2S/c1-3-21-15(20)12-7-9-13(10-8-12)18-16(22)19-14-6-4-5-11(2)17-14/h4-10H,3H2,1-2H3,(H2,17,18,19,22)
InChIKeyBWYMAOHZBZWWMR-UHFFFAOYSA-N
XLogP3.38
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.38
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-[(6-methyl-2-pyridinyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(6-methyl-2-pyridinyl)carbamothioylamino]benzoate (CID 3342377) is ethyl 4-[(6-methyl-2-pyridinyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(6-methyl-2-pyridinyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(6-methyl-2-pyridinyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Nc2cccc(C)n2)cc1.
What is the InChIKey of ethyl 4-[(6-methyl-2-pyridinyl)carbamothioylamino]benzoate?
The InChIKey is BWYMAOHZBZWWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-3-21-15(20)12-7-9-13(10-8-12)18-16(22)19-14-6-4-5-11(2)17-14/h4-10H,3H2,1-2H3,(H2,17,18,19,22).
What are the key properties of ethyl 4-[(6-methyl-2-pyridinyl)carbamothioylamino]benzoate?
ethyl 4-[(6-methyl-2-pyridinyl)carbamothioylamino]benzoate has a molecular weight of 315.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-methyl-2-pyridinyl)carbamothioylamino]benzoate is sourced from PubChem (CID 3342377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).