(NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine

C9H13N5OS — CID 20786946

IUPAC(NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine
SMILESNc1cc(N)nc(SC2CCC/C2=N\O)n1
InChIInChI=1S/C9H13N5OS/c10-7-4-8(11)13-9(12-7)16-6-3-1-2-5(6)14-15/h4,6,15H,1-3H2,(H4,10,11,12,13)/b14-5+
InChIKeyZIABSKNETZLNPT-LHHJGKSTSA-N
MW239.30 g/mol
LogP1.12
Rot. Bonds2

About (NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine

(NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine (PubChem CID 20786946) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is (NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine
PubChem CID20786946
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name(NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine
SMILESNc1cc(N)nc(SC2CCC/C2=N\O)n1
InChIInChI=1S/C9H13N5OS/c10-7-4-8(11)13-9(12-7)16-6-3-1-2-5(6)14-15/h4,6,15H,1-3H2,(H4,10,11,12,13)/b14-5+
InChIKeyZIABSKNETZLNPT-LHHJGKSTSA-N
XLogP1.12
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.12
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-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine (CID 20786946) is (NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine is Nc1cc(N)nc(SC2CCC/C2=N\O)n1.
What is the InChIKey of (NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine?
The InChIKey is ZIABSKNETZLNPT-LHHJGKSTSA-N. The full InChI is InChI=1S/C9H13N5OS/c10-7-4-8(11)13-9(12-7)16-6-3-1-2-5(6)14-15/h4,6,15H,1-3H2,(H4,10,11,12,13)/b14-5+.
What are the key properties of (NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine?
(NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine has a molecular weight of 239.30 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine is sourced from PubChem (CID 20786946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).