4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

C16H17N3O2S — CID 880268

IUPAC4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESCCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-2-21-14-7-5-13(6-8-14)15(20)19-16(22)18-11-12-4-3-9-17-10-12/h3-10H,2,11H2,1H3,(H2,18,19,20,22)
InChIKeyFPQMWKLIZGKXSQ-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.28
Rot. Bonds5

About 4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (PubChem CID 880268) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
PubChem CID880268
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESCCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-2-21-14-7-5-13(6-8-14)15(20)19-16(22)18-11-12-4-3-9-17-10-12/h3-10H,2,11H2,1H3,(H2,18,19,20,22)
InChIKeyFPQMWKLIZGKXSQ-UHFFFAOYSA-N
XLogP2.28
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.28
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 4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (CID 880268) is 4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is CCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1.
What is the InChIKey of 4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The InChIKey is FPQMWKLIZGKXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-2-21-14-7-5-13(6-8-14)15(20)19-16(22)18-11-12-4-3-9-17-10-12/h3-10H,2,11H2,1H3,(H2,18,19,20,22).
What are the key properties of 4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide has a molecular weight of 315.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 880268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).