2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

C16H17N3O3S — CID 954649

IUPAC2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)NCc1cccnc1
InChIInChI=1S/C16H17N3O3S/c1-21-12-6-3-7-13(22-2)14(12)15(20)19-16(23)18-10-11-5-4-8-17-9-11/h3-9H,10H2,1-2H3,(H2,18,19,20,23)
InChIKeyXBEGHOJSORGYEB-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.90
Rot. Bonds5

About 2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (PubChem CID 954649) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
PubChem CID954649
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)NCc1cccnc1
InChIInChI=1S/C16H17N3O3S/c1-21-12-6-3-7-13(22-2)14(12)15(20)19-16(23)18-10-11-5-4-8-17-9-11/h3-9H,10H2,1-2H3,(H2,18,19,20,23)
InChIKeyXBEGHOJSORGYEB-UHFFFAOYSA-N
XLogP1.90
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (CID 954649) is 2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is COc1cccc(OC)c1C(=O)NC(=S)NCc1cccnc1.
What is the InChIKey of 2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The InChIKey is XBEGHOJSORGYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-21-12-6-3-7-13(22-2)14(12)15(20)19-16(23)18-10-11-5-4-8-17-9-11/h3-9H,10H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide has a molecular weight of 331.40 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 954649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).