(NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine

C13H13N3O2S — CID 135482271

IUPAC(NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine
SMILESCOc1cc(-c2ccccn2)nc(/C=N/O)c1SC
InChIInChI=1S/C13H13N3O2S/c1-18-12-7-10(9-5-3-4-6-14-9)16-11(8-15-17)13(12)19-2/h3-8,17H,1-2H3/b15-8+
InChIKeyNQGMIPUYCWIEAW-OVCLIPMQSA-N
MW275.33 g/mol
LogP2.68
Rot. Bonds4

About (NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine

(NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine (PubChem CID 135482271) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is (NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine
PubChem CID135482271
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name(NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine
SMILESCOc1cc(-c2ccccn2)nc(/C=N/O)c1SC
InChIInChI=1S/C13H13N3O2S/c1-18-12-7-10(9-5-3-4-6-14-9)16-11(8-15-17)13(12)19-2/h3-8,17H,1-2H3/b15-8+
InChIKeyNQGMIPUYCWIEAW-OVCLIPMQSA-N
XLogP2.68
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine (CID 135482271) is (NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine is COc1cc(-c2ccccn2)nc(/C=N/O)c1SC.
What is the InChIKey of (NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine?
The InChIKey is NQGMIPUYCWIEAW-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-18-12-7-10(9-5-3-4-6-14-9)16-11(8-15-17)13(12)19-2/h3-8,17H,1-2H3/b15-8+.
What are the key properties of (NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine?
(NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine has a molecular weight of 275.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine is sourced from PubChem (CID 135482271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).