3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

C15H15N3OS — CID 881931

IUPAC3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESCc1cccc(C(=O)NC(=S)NCc2cccnc2)c1
InChIInChI=1S/C15H15N3OS/c1-11-4-2-6-13(8-11)14(19)18-15(20)17-10-12-5-3-7-16-9-12/h2-9H,10H2,1H3,(H2,17,18,19,20)
InChIKeyOZBABUVGQUEGPJ-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.19
Rot. Bonds3

About 3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (PubChem CID 881931) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
PubChem CID881931
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESCc1cccc(C(=O)NC(=S)NCc2cccnc2)c1
InChIInChI=1S/C15H15N3OS/c1-11-4-2-6-13(8-11)14(19)18-15(20)17-10-12-5-3-7-16-9-12/h2-9H,10H2,1H3,(H2,17,18,19,20)
InChIKeyOZBABUVGQUEGPJ-UHFFFAOYSA-N
XLogP2.19
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (CID 881931) is 3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is Cc1cccc(C(=O)NC(=S)NCc2cccnc2)c1.
What is the InChIKey of 3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The InChIKey is OZBABUVGQUEGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-11-4-2-6-13(8-11)14(19)18-15(20)17-10-12-5-3-7-16-9-12/h2-9H,10H2,1H3,(H2,17,18,19,20).
What are the key properties of 3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide has a molecular weight of 285.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 881931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).