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

C12H12N4O3S2 — CID 136678459

IUPACN'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide
SMILESCS(=O)(=O)c1ccc(Sc2nccc(/C(N)=N/O)n2)cc1
InChIInChI=1S/C12H12N4O3S2/c1-21(18,19)9-4-2-8(3-5-9)20-12-14-7-6-10(15-12)11(13)16-17/h2-7,17H,1H3,(H2,13,16)
InChIKeyJHBYGFCXXKOYKU-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.13
Rot. Bonds4

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

N'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide (PubChem CID 136678459) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is N'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide
PubChem CID136678459
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC NameN'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide
SMILESCS(=O)(=O)c1ccc(Sc2nccc(/C(N)=N/O)n2)cc1
InChIInChI=1S/C12H12N4O3S2/c1-21(18,19)9-4-2-8(3-5-9)20-12-14-7-6-10(15-12)11(13)16-17/h2-7,17H,1H3,(H2,13,16)
InChIKeyJHBYGFCXXKOYKU-UHFFFAOYSA-N
XLogP1.13
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide
CID 136678350
N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide
CID 136678356
N'-hydroxy-2-pyrimidin-4-ylsulfanylpyrimidine-4-carboximidamide
CID 136678466
N'-hydroxy-2-(1,3-oxazol-2-ylsulfanyl)pyrimidine-4-carboximidamide
CID 136678514
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxypyrimidine-4-carboximidamide
CID 136986849
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypyrimidine-4-carboximidamide
CID 136678433
N'-hydroxy-4-(4-methylsulfonylpyrazol-1-yl)pyridine-2-carboximidamide
CID 165481074
N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylpyrimidine-4-carboximidamide
CID 136678480
6-(4-methylsulfonylphenyl)sulfanylpyrazin-2-amine
CID 80647495
N'-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidamide
CID 136906717
2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine
CID 63778848
2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboxylic acid
CID 107555127

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide (CID 136678459) is N'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide is CS(=O)(=O)c1ccc(Sc2nccc(/C(N)=N/O)n2)cc1.
What is the InChIKey of N'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide?
The InChIKey is JHBYGFCXXKOYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c1-21(18,19)9-4-2-8(3-5-9)20-12-14-7-6-10(15-12)11(13)16-17/h2-7,17H,1H3,(H2,13,16).
What are the key properties of N'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide?
N'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide has a molecular weight of 324.39 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide is sourced from PubChem (CID 136678459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).