N-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine

C15H14BrNOS — CID 86584961

IUPACN-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine
SMILESCC(=NO)C(=Cc1cc(C)cs1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNOS/c1-10-7-14(19-9-10)8-15(11(2)17-18)12-3-5-13(16)6-4-12/h3-9,18H,1-2H3
InChIKeyKCWKTJJDAMWCST-UHFFFAOYSA-N
MW336.25 g/mol
LogP5.21
Rot. Bonds3

About N-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine

N-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine (PubChem CID 86584961) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine
PubChem CID86584961
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC NameN-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine
SMILESCC(=NO)C(=Cc1cc(C)cs1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNOS/c1-10-7-14(19-9-10)8-15(11(2)17-18)12-3-5-13(16)6-4-12/h3-9,18H,1-2H3
InChIKeyKCWKTJJDAMWCST-UHFFFAOYSA-N
XLogP5.21
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.25
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine?
The IUPAC name of N-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine (CID 86584961) is N-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine?
The canonical SMILES for N-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine is CC(=NO)C(=Cc1cc(C)cs1)c1ccc(Br)cc1.
What is the InChIKey of N-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine?
The InChIKey is KCWKTJJDAMWCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c1-10-7-14(19-9-10)8-15(11(2)17-18)12-3-5-13(16)6-4-12/h3-9,18H,1-2H3.
What are the key properties of N-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine?
N-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine has a molecular weight of 336.25 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)-4-(4-methylthiophen-2-yl)but-3-en-2-ylidene]hydroxylamine is sourced from PubChem (CID 86584961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).