N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide

C16H16BrN3O2S — CID 1256383

IUPACN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)NC(=S)Nc1ccc(Br)c(C)n1
InChIInChI=1S/C16H16BrN3O2S/c1-10-5-3-4-6-13(10)22-9-15(21)20-16(23)19-14-8-7-12(17)11(2)18-14/h3-8H,9H2,1-2H3,(H2,18,19,20,21,23)
InChIKeyVAAIPMVETHHDLC-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.35
Rot. Bonds4

About N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide

N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide (PubChem CID 1256383) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
PubChem CID1256383
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC NameN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)NC(=S)Nc1ccc(Br)c(C)n1
InChIInChI=1S/C16H16BrN3O2S/c1-10-5-3-4-6-13(10)22-9-15(21)20-16(23)19-14-8-7-12(17)11(2)18-14/h3-8H,9H2,1-2H3,(H2,18,19,20,21,23)
InChIKeyVAAIPMVETHHDLC-UHFFFAOYSA-N
XLogP3.35
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.35
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 N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide (CID 1256383) is N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(Br)c(C)n1.
What is the InChIKey of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide?
The InChIKey is VAAIPMVETHHDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-10-5-3-4-6-13(10)22-9-15(21)20-16(23)19-14-8-7-12(17)11(2)18-14/h3-8H,9H2,1-2H3,(H2,18,19,20,21,23).
What are the key properties of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide?
N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 394.29 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 1256383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).