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

C15H13BrClN3O2S — CID 2958808

IUPACN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-chlorophenoxy)acetamide
SMILESCc1nc(NC(=S)NC(=O)COc2ccccc2Cl)ccc1Br
InChIInChI=1S/C15H13BrClN3O2S/c1-9-10(16)6-7-13(18-9)19-15(23)20-14(21)8-22-12-5-3-2-4-11(12)17/h2-7H,8H2,1H3,(H2,18,19,20,21,23)
InChIKeyZBORWMGMPYPADV-UHFFFAOYSA-N
MW414.71 g/mol
LogP3.70
Rot. Bonds4

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

N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-chlorophenoxy)acetamide (PubChem CID 2958808) has the molecular formula C15H13BrClN3O2S and a molecular weight of 414.71 g/mol. Its IUPAC name is N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-chlorophenoxy)acetamide
PubChem CID2958808
Molecular FormulaC15H13BrClN3O2S
Molecular Weight414.71 g/mol
Exact Mass412.96
IUPAC NameN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-chlorophenoxy)acetamide
SMILESCc1nc(NC(=S)NC(=O)COc2ccccc2Cl)ccc1Br
InChIInChI=1S/C15H13BrClN3O2S/c1-9-10(16)6-7-13(18-9)19-15(23)20-14(21)8-22-12-5-3-2-4-11(12)17/h2-7H,8H2,1H3,(H2,18,19,20,21,23)
InChIKeyZBORWMGMPYPADV-UHFFFAOYSA-N
XLogP3.70
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-chlorophenoxy)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-chlorophenoxy)acetamide?
The IUPAC name of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-chlorophenoxy)acetamide (CID 2958808) is N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-chlorophenoxy)acetamide.
What is the SMILES notation for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-chlorophenoxy)acetamide?
The canonical SMILES for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-chlorophenoxy)acetamide is Cc1nc(NC(=S)NC(=O)COc2ccccc2Cl)ccc1Br.
What is the InChIKey of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-chlorophenoxy)acetamide?
The InChIKey is ZBORWMGMPYPADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3O2S/c1-9-10(16)6-7-13(18-9)19-15(23)20-14(21)8-22-12-5-3-2-4-11(12)17/h2-7H,8H2,1H3,(H2,18,19,20,21,23).
What are the key properties of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-chlorophenoxy)acetamide?
N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-2-(2-chlorophenoxy)acetamide has a molecular weight of 414.71 g/mol, XLogP of 3.70, 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-chlorophenoxy)acetamide is sourced from PubChem (CID 2958808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).