3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide

C15H19BrN4OS — CID 144838366

IUPAC3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide
SMILESCNc1cccc(Br)c1SCc1ccc(C)cn1.NNC=O
InChIInChI=1S/C14H15BrN2S.CH4N2O/c1-10-6-7-11(17-8-10)9-18-14-12(15)4-3-5-13(14)16-2;2-3-1-4/h3-8,16H,9H2,1-2H3;1H,2H2,(H,3,4)
InChIKeyZOHHGAZWEREDCT-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.09
Rot. Bonds5

About 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide

3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide (PubChem CID 144838366) has the molecular formula C15H19BrN4OS and a molecular weight of 383.32 g/mol. Its IUPAC name is 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide.

Molecular Properties

Compound Name3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide
PubChem CID144838366
Molecular FormulaC15H19BrN4OS
Molecular Weight383.32 g/mol
Exact Mass382.05
IUPAC Name3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide
SMILESCNc1cccc(Br)c1SCc1ccc(C)cn1.NNC=O
InChIInChI=1S/C14H15BrN2S.CH4N2O/c1-10-6-7-11(17-8-10)9-18-14-12(15)4-3-5-13(14)16-2;2-3-1-4/h3-8,16H,9H2,1-2H3;1H,2H2,(H,3,4)
InChIKeyZOHHGAZWEREDCT-UHFFFAOYSA-N
XLogP3.09
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide?
The IUPAC name of 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide (CID 144838366) is 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide.
What is the SMILES notation for 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide?
The canonical SMILES for 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide is CNc1cccc(Br)c1SCc1ccc(C)cn1.NNC=O.
What is the InChIKey of 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide?
The InChIKey is ZOHHGAZWEREDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2S.CH4N2O/c1-10-6-7-11(17-8-10)9-18-14-12(15)4-3-5-13(14)16-2;2-3-1-4/h3-8,16H,9H2,1-2H3;1H,2H2,(H,3,4).
What are the key properties of 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide?
3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide has a molecular weight of 383.32 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide is sourced from PubChem (CID 144838366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).