(NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine

C13H12FN3OS — CID 139375128

IUPAC(NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine
SMILESCSc1nccc(C(/C=N\O)c2ccccc2F)n1
InChIInChI=1S/C13H12FN3OS/c1-19-13-15-7-6-12(17-13)10(8-16-18)9-4-2-3-5-11(9)14/h2-8,10,18H,1H3/b16-8-
InChIKeyYKHSTTLSWFXDMU-PXNMLYILSA-N
MW277.32 g/mol
LogP2.93
Rot. Bonds4

About (NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine

(NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine (PubChem CID 139375128) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is (NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine
PubChem CID139375128
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name(NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine
SMILESCSc1nccc(C(/C=N\O)c2ccccc2F)n1
InChIInChI=1S/C13H12FN3OS/c1-19-13-15-7-6-12(17-13)10(8-16-18)9-4-2-3-5-11(9)14/h2-8,10,18H,1H3/b16-8-
InChIKeyYKHSTTLSWFXDMU-PXNMLYILSA-N
XLogP2.93
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine (CID 139375128) is (NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine is CSc1nccc(C(/C=N\O)c2ccccc2F)n1.
What is the InChIKey of (NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine?
The InChIKey is YKHSTTLSWFXDMU-PXNMLYILSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-19-13-15-7-6-12(17-13)10(8-16-18)9-4-2-3-5-11(9)14/h2-8,10,18H,1H3/b16-8-.
What are the key properties of (NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine?
(NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine has a molecular weight of 277.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[2-(2-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 139375128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).