2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine

C19H25BrN2OS2 — CID 158971489

IUPAC2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine
SMILESC.CC(C)C(Br)C(=O)c1ccccc1.NCc1ccncc1.S=C=S
InChIInChI=1S/C11H13BrO.C6H8N2.CS2.CH4/c1-8(2)10(12)11(13)9-6-4-3-5-7-9;7-5-6-1-3-8-4-2-6;2-1-3;/h3-8,10H,1-2H3;1-4H,5,7H2;;1H4
InChIKeyJNWLQICPBXGBLM-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.48
Rot. Bonds4

About 2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine

2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine (PubChem CID 158971489) has the molecular formula C19H25BrN2OS2 and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine.

Molecular Properties

Compound Name2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine
PubChem CID158971489
Molecular FormulaC19H25BrN2OS2
Molecular Weight441.46 g/mol
Exact Mass440.06
IUPAC Name2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine
SMILESC.CC(C)C(Br)C(=O)c1ccccc1.NCc1ccncc1.S=C=S
InChIInChI=1S/C11H13BrO.C6H8N2.CS2.CH4/c1-8(2)10(12)11(13)9-6-4-3-5-7-9;7-5-6-1-3-8-4-2-6;2-1-3;/h3-8,10H,1-2H3;1-4H,5,7H2;;1H4
InChIKeyJNWLQICPBXGBLM-UHFFFAOYSA-N
XLogP5.48
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine?
The IUPAC name of 2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine (CID 158971489) is 2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine.
What is the SMILES notation for 2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine?
The canonical SMILES for 2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine is C.CC(C)C(Br)C(=O)c1ccccc1.NCc1ccncc1.S=C=S.
What is the InChIKey of 2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine?
The InChIKey is JNWLQICPBXGBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO.C6H8N2.CS2.CH4/c1-8(2)10(12)11(13)9-6-4-3-5-7-9;7-5-6-1-3-8-4-2-6;2-1-3;/h3-8,10H,1-2H3;1-4H,5,7H2;;1H4.
What are the key properties of 2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine?
2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine has a molecular weight of 441.46 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-1-phenylbutan-1-one;methane;methanedithione;pyridin-4-ylmethanamine is sourced from PubChem (CID 158971489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).