N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide

C12H18N4O2S — CID 136806017

IUPACN'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide
SMILESCc1nnc(SC2CCOC2C)c(C(N)=NO)c1C
InChIInChI=1S/C12H18N4O2S/c1-6-7(2)14-15-12(10(6)11(13)16-17)19-9-4-5-18-8(9)3/h8-9,17H,4-5H2,1-3H3,(H2,13,16)
InChIKeyCYOWMPDJYROVGR-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.46
Rot. Bonds3

About N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide

N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide (PubChem CID 136806017) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide
PubChem CID136806017
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC NameN'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide
SMILESCc1nnc(SC2CCOC2C)c(C(N)=NO)c1C
InChIInChI=1S/C12H18N4O2S/c1-6-7(2)14-15-12(10(6)11(13)16-17)19-9-4-5-18-8(9)3/h8-9,17H,4-5H2,1-3H3,(H2,13,16)
InChIKeyCYOWMPDJYROVGR-UHFFFAOYSA-N
XLogP1.46
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide?
The IUPAC name of N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide (CID 136806017) is N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide is Cc1nnc(SC2CCOC2C)c(C(N)=NO)c1C.
What is the InChIKey of N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide?
The InChIKey is CYOWMPDJYROVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-6-7(2)14-15-12(10(6)11(13)16-17)19-9-4-5-18-8(9)3/h8-9,17H,4-5H2,1-3H3,(H2,13,16).
What are the key properties of N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide?
N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide has a molecular weight of 282.37 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide is sourced from PubChem (CID 136806017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).