(NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

C11H15N5OS — CID 6384068

IUPAC(NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESNc1cc(N)nc(SC2/C(=N/O)C3CCC2C3)n1
InChIInChI=1S/C11H15N5OS/c12-7-4-8(13)15-11(14-7)18-10-6-2-1-5(3-6)9(10)16-17/h4-6,10,17H,1-3H2,(H4,12,13,14,15)/b16-9+
InChIKeyZLASKWGKWNXUTG-CXUHLZMHSA-N
MW265.34 g/mol
LogP1.36
Rot. Bonds2

About (NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

(NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (PubChem CID 6384068) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is (NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
PubChem CID6384068
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name(NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESNc1cc(N)nc(SC2/C(=N/O)C3CCC2C3)n1
InChIInChI=1S/C11H15N5OS/c12-7-4-8(13)15-11(14-7)18-10-6-2-1-5(3-6)9(10)16-17/h4-6,10,17H,1-3H2,(H4,12,13,14,15)/b16-9+
InChIKeyZLASKWGKWNXUTG-CXUHLZMHSA-N
XLogP1.36
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (CID 6384068) is (NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is Nc1cc(N)nc(SC2/C(=N/O)C3CCC2C3)n1.
What is the InChIKey of (NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The InChIKey is ZLASKWGKWNXUTG-CXUHLZMHSA-N. The full InChI is InChI=1S/C11H15N5OS/c12-7-4-8(13)15-11(14-7)18-10-6-2-1-5(3-6)9(10)16-17/h4-6,10,17H,1-3H2,(H4,12,13,14,15)/b16-9+.
What are the key properties of (NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
(NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine has a molecular weight of 265.34 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is sourced from PubChem (CID 6384068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).