N'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide

C12H12N4O2S — CID 136678350

IUPACN'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide
SMILESCOc1ccc(Sc2nccc(/C(N)=N/O)n2)cc1
InChIInChI=1S/C12H12N4O2S/c1-18-8-2-4-9(5-3-8)19-12-14-7-6-10(15-12)11(13)16-17/h2-7,17H,1H3,(H2,13,16)
InChIKeyJQYFBXRNDDFLEG-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.73
Rot. Bonds4

About N'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide

N'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide (PubChem CID 136678350) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is N'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide
PubChem CID136678350
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC NameN'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide
SMILESCOc1ccc(Sc2nccc(/C(N)=N/O)n2)cc1
InChIInChI=1S/C12H12N4O2S/c1-18-8-2-4-9(5-3-8)19-12-14-7-6-10(15-12)11(13)16-17/h2-7,17H,1H3,(H2,13,16)
InChIKeyJQYFBXRNDDFLEG-UHFFFAOYSA-N
XLogP1.73
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.73
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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Related Compounds

N'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide
CID 136678459
2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboxylic acid
CID 107555127
N'-hydroxy-2-pyrimidin-4-ylsulfanylpyrimidine-4-carboximidamide
CID 136678466
N'-hydroxy-2-(1,3-oxazol-2-ylsulfanyl)pyrimidine-4-carboximidamide
CID 136678514
N'-hydroxy-5-methoxypyridine-2-carboximidamide
CID 135743705
N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide
CID 136678356
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxypyrimidine-4-carboximidamide
CID 136986849
N'-hydroxy-3-(4-methoxyphenyl)sulfanylpyridazine-4-carboximidamide
CID 175896938
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypyrimidine-4-carboximidamide
CID 136678433
5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfanylpyridine-2-carboximidamide
CID 172625623
N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylpyrimidine-4-carboximidamide
CID 136678480
3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 81287042

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide (CID 136678350) is N'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide is COc1ccc(Sc2nccc(/C(N)=N/O)n2)cc1.
What is the InChIKey of N'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide?
The InChIKey is JQYFBXRNDDFLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-18-8-2-4-9(5-3-8)19-12-14-7-6-10(15-12)11(13)16-17/h2-7,17H,1H3,(H2,13,16).
What are the key properties of N'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide?
N'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide has a molecular weight of 276.32 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide is sourced from PubChem (CID 136678350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).