(NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine

C19H22BrNO2S — CID 71471081

IUPAC(NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine
SMILESCOc1c(Br)cc(/C(CSc2ccccc2)=N\O)cc1C(C)(C)C
InChIInChI=1S/C19H22BrNO2S/c1-19(2,3)15-10-13(11-16(20)18(15)23-4)17(21-22)12-24-14-8-6-5-7-9-14/h5-11,22H,12H2,1-4H3/b21-17-
InChIKeyATWKSGGPIZQIIY-FXBPSFAMSA-N
MW408.36 g/mol
LogP5.73
Rot. Bonds5

About (NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine

(NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine (PubChem CID 71471081) has the molecular formula C19H22BrNO2S and a molecular weight of 408.36 g/mol. Its IUPAC name is (NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine
PubChem CID71471081
Molecular FormulaC19H22BrNO2S
Molecular Weight408.36 g/mol
Exact Mass407.06
IUPAC Name(NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine
SMILESCOc1c(Br)cc(/C(CSc2ccccc2)=N\O)cc1C(C)(C)C
InChIInChI=1S/C19H22BrNO2S/c1-19(2,3)15-10-13(11-16(20)18(15)23-4)17(21-22)12-24-14-8-6-5-7-9-14/h5-11,22H,12H2,1-4H3/b21-17-
InChIKeyATWKSGGPIZQIIY-FXBPSFAMSA-N
XLogP5.73
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine (CID 71471081) is (NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine is COc1c(Br)cc(/C(CSc2ccccc2)=N\O)cc1C(C)(C)C.
What is the InChIKey of (NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine?
The InChIKey is ATWKSGGPIZQIIY-FXBPSFAMSA-N. The full InChI is InChI=1S/C19H22BrNO2S/c1-19(2,3)15-10-13(11-16(20)18(15)23-4)17(21-22)12-24-14-8-6-5-7-9-14/h5-11,22H,12H2,1-4H3/b21-17-.
What are the key properties of (NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine?
(NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine has a molecular weight of 408.36 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine is sourced from PubChem (CID 71471081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).