[(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol

C13H18IrN3O2S- — CID 162387833

IUPAC[(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol
SMILESCS.[Ir].[NH-]C(=O)/C=C(/N)C(=O)NCCc1ccccc1
InChIInChI=1S/C12H15N3O2.CH4S.Ir/c13-10(8-11(14)16)12(17)15-7-6-9-4-2-1-3-5-9;1-2;/h1-5,8H,6-7H2,(H5,13,14,15,16,17);2H,1H3;/p-1
InChIKeyKJOPMERGOCQCMC-UHFFFAOYSA-M
MW472.59 g/mol
LogP1.31
Rot. Bonds5

About [(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol

[(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol (PubChem CID 162387833) has the molecular formula C13H18IrN3O2S- and a molecular weight of 472.59 g/mol. Its IUPAC name is [(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol.

Molecular Properties

Compound Name[(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol
PubChem CID162387833
Molecular FormulaC13H18IrN3O2S-
Molecular Weight472.59 g/mol
Exact Mass473.08
IUPAC Name[(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol
SMILESCS.[Ir].[NH-]C(=O)/C=C(/N)C(=O)NCCc1ccccc1
InChIInChI=1S/C12H15N3O2.CH4S.Ir/c13-10(8-11(14)16)12(17)15-7-6-9-4-2-1-3-5-9;1-2;/h1-5,8H,6-7H2,(H5,13,14,15,16,17);2H,1H3;/p-1
InChIKeyKJOPMERGOCQCMC-UHFFFAOYSA-M
XLogP1.31
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2-diethyl-N'-(2-phenylethyl)propanediamide
CID 70140992
2-phenylethylcarbamothioic S-acid
CID 11116669
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
N-(2-phenylethyl)-N'-prop-2-enyloxamide
CID 2058117
methanol;N-(2-phenylethyl)prop-2-enamide;prop-2-enamide
CID 175300118
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
N-(2-phenylethyl)-2-(propylamino)acetamide
CID 54818782
heptyl 2-oxo-2-(2-phenylethylamino)acetate
CID 6421927
5-oxo-N-(2-phenylethyl)octanamide
CID 90063979
2-amino-2-methyl-N-(2-phenylethyl)butanamide
CID 73062281
2,3-diphenyl-N-(2-phenylethyl)prop-2-enamide
CID 2897013
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate
CID 8760100

Frequently Asked Questions

What is the IUPAC name of [(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol?
The IUPAC name of [(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol (CID 162387833) is [(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol.
What is the SMILES notation for [(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol?
The canonical SMILES for [(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol is CS.[Ir].[NH-]C(=O)/C=C(/N)C(=O)NCCc1ccccc1.
What is the InChIKey of [(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol?
The InChIKey is KJOPMERGOCQCMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N3O2.CH4S.Ir/c13-10(8-11(14)16)12(17)15-7-6-9-4-2-1-3-5-9;1-2;/h1-5,8H,6-7H2,(H5,13,14,15,16,17);2H,1H3;/p-1.
What are the key properties of [(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol?
[(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol has a molecular weight of 472.59 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-amino-4-oxo-4-(2-phenylethylamino)but-2-enoyl]azanide;iridium;methanethiol is sourced from PubChem (CID 162387833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).