4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide

C12H13N3O2S — CID 113228227

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(Sc2ccc(/C(N)=N/O)cc2)oc1C
InChIInChI=1S/C12H13N3O2S/c1-7-8(2)17-12(14-7)18-10-5-3-9(4-6-10)11(13)15-16/h3-6,16H,1-2H3,(H2,13,15)
InChIKeyVTYNNARVDWXWIP-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.54
Rot. Bonds3

About 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 113228227) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
PubChem CID113228227
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(Sc2ccc(/C(N)=N/O)cc2)oc1C
InChIInChI=1S/C12H13N3O2S/c1-7-8(2)17-12(14-7)18-10-5-3-9(4-6-10)11(13)15-16/h3-6,16H,1-2H3,(H2,13,15)
InChIKeyVTYNNARVDWXWIP-UHFFFAOYSA-N
XLogP2.54
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.54
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

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106922673
1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106923049
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxypyrimidine-4-carboximidamide
CID 136986849
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylaniline
CID 106921620
2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide
CID 106924162
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136914251
[5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-pyridinyl]methanamine
CID 106923770
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 106922667
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106926098
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107118434
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoroaniline
CID 106921680
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 106926107

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide (CID 113228227) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide is Cc1nc(Sc2ccc(/C(N)=N/O)cc2)oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is VTYNNARVDWXWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7-8(2)17-12(14-7)18-10-5-3-9(4-6-10)11(13)15-16/h3-6,16H,1-2H3,(H2,13,15).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 263.32 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 113228227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).