5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide

C15H14BrCl2N5OS — CID 142514638

IUPAC5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Br)c(C(=O)NCC(C)=NNc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C15H14BrCl2N5OS/c1-8(22-23-13-10(17)4-3-5-11(13)18)6-19-14(24)12-9(16)7-20-15(21-12)25-2/h3-5,7,23H,6H2,1-2H3,(H,19,24)
InChIKeyWFOONTBWFKGSAC-UHFFFAOYSA-N
MW463.19 g/mol
LogP4.49
Rot. Bonds6

About 5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide

5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 142514638) has the molecular formula C15H14BrCl2N5OS and a molecular weight of 463.19 g/mol. Its IUPAC name is 5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID142514638
Molecular FormulaC15H14BrCl2N5OS
Molecular Weight463.19 g/mol
Exact Mass460.95
IUPAC Name5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Br)c(C(=O)NCC(C)=NNc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C15H14BrCl2N5OS/c1-8(22-23-13-10(17)4-3-5-11(13)18)6-19-14(24)12-9(16)7-20-15(21-12)25-2/h3-5,7,23H,6H2,1-2H3,(H,19,24)
InChIKeyWFOONTBWFKGSAC-UHFFFAOYSA-N
XLogP4.49
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.19
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 142514638) is 5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Br)c(C(=O)NCC(C)=NNc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is WFOONTBWFKGSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2N5OS/c1-8(22-23-13-10(17)4-3-5-11(13)18)6-19-14(24)12-9(16)7-20-15(21-12)25-2/h3-5,7,23H,6H2,1-2H3,(H,19,24).
What are the key properties of 5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 463.19 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[(2,6-dichlorophenyl)hydrazinylidene]propyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 142514638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).