2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine

C24H34N4OS — CID 142522393

IUPAC2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1CC(N)=O.CN(C)Cc1ccc(SN)cc1
InChIInChI=1S/C15H20N2O.C9H14N2S/c1-9(2)12-5-11(8-16)6-13(10(3)4)14(12)7-15(17)18;1-11(2)7-8-3-5-9(12-10)6-4-8/h5-6,9-10H,7H2,1-4H3,(H2,17,18);3-6H,7,10H2,1-2H3
InChIKeyYEFSXDOLHYDFJX-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.55
Rot. Bonds7

About 2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine

2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine (PubChem CID 142522393) has the molecular formula C24H34N4OS and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine.

Molecular Properties

Compound Name2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine
PubChem CID142522393
Molecular FormulaC24H34N4OS
Molecular Weight426.63 g/mol
Exact Mass426.25
IUPAC Name2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1CC(N)=O.CN(C)Cc1ccc(SN)cc1
InChIInChI=1S/C15H20N2O.C9H14N2S/c1-9(2)12-5-11(8-16)6-13(10(3)4)14(12)7-15(17)18;1-11(2)7-8-3-5-9(12-10)6-4-8/h5-6,9-10H,7H2,1-4H3,(H2,17,18);3-6H,7,10H2,1-2H3
InChIKeyYEFSXDOLHYDFJX-UHFFFAOYSA-N
XLogP4.55
TPSA96.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine?
The IUPAC name of 2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine (CID 142522393) is 2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine.
What is the SMILES notation for 2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine?
The canonical SMILES for 2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine is CC(C)c1cc(C#N)cc(C(C)C)c1CC(N)=O.CN(C)Cc1ccc(SN)cc1.
What is the InChIKey of 2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine?
The InChIKey is YEFSXDOLHYDFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.C9H14N2S/c1-9(2)12-5-11(8-16)6-13(10(3)4)14(12)7-15(17)18;1-11(2)7-8-3-5-9(12-10)6-4-8/h5-6,9-10H,7H2,1-4H3,(H2,17,18);3-6H,7,10H2,1-2H3.
What are the key properties of 2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine?
2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine has a molecular weight of 426.63 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 142522393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).