N'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide

C12H13N3O2S — CID 106922711

IUPACN'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCc1coc(SCc2cccc(/C(N)=N/O)c2)n1
InChIInChI=1S/C12H13N3O2S/c1-8-6-17-12(14-8)18-7-9-3-2-4-10(5-9)11(13)15-16/h2-6,16H,7H2,1H3,(H2,13,15)
InChIKeyCAWDLRXERXODQF-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.37
Rot. Bonds4

About N'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide

N'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 106922711) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID106922711
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCc1coc(SCc2cccc(/C(N)=N/O)c2)n1
InChIInChI=1S/C12H13N3O2S/c1-8-6-17-12(14-8)18-7-9-3-2-4-10(5-9)11(13)15-16/h2-6,16H,7H2,1H3,(H2,13,15)
InChIKeyCAWDLRXERXODQF-UHFFFAOYSA-N
XLogP2.37
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
CID 43125833
3-[(2,5-difluorophenyl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
CID 43519045
N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 106922613
N'-hydroxy-3-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide
CID 43446126
N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 76975737
N'-hydroxy-3-[(3-methylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 77037603
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 57368832
N'-hydroxy-6-[(3-methylphenyl)methylsulfanyl]pyridine-3-carboximidamide
CID 76948880
2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid
CID 90990640
N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide
CID 24708897
2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 106926159
N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide
CID 114822675

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide (CID 106922711) is N'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide is Cc1coc(SCc2cccc(/C(N)=N/O)c2)n1.
What is the InChIKey of N'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is CAWDLRXERXODQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-6-17-12(14-8)18-7-9-3-2-4-10(5-9)11(13)15-16/h2-6,16H,7H2,1H3,(H2,13,15).
What are the key properties of N'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide?
N'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 263.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 106922711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).