2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide

C12H13N3O2S2 — CID 106922572

IUPAC2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide
SMILESCCSc1cccc(Sc2ncco2)c1/C(N)=N/O
InChIInChI=1S/C12H13N3O2S2/c1-2-18-8-4-3-5-9(10(8)11(13)15-16)19-12-14-6-7-17-12/h3-7,16H,2H2,1H3,(H2,13,15)
InChIKeyHFUAVHBDMHVZBG-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.03
Rot. Bonds5

About 2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide

2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide (PubChem CID 106922572) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide
PubChem CID106922572
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide
SMILESCCSc1cccc(Sc2ncco2)c1/C(N)=N/O
InChIInChI=1S/C12H13N3O2S2/c1-2-18-8-4-3-5-9(10(8)11(13)15-16)19-12-14-6-7-17-12/h3-7,16H,2H2,1H3,(H2,13,15)
InChIKeyHFUAVHBDMHVZBG-UHFFFAOYSA-N
XLogP3.03
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.03
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

3,5-difluoro-N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide
CID 106922576
N'-hydroxy-5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
CID 106922580
N'-hydroxy-2-(1,3-oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
CID 106922586
5-fluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide
CID 106922593
3-fluoro-N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide
CID 106922599
N'-hydroxy-4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
CID 106922601
5-fluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 106922693
3-fluoro-N'-hydroxy-5-(1,3-oxazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 106922710
5-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide
CID 106922786
2-(1,3-Oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
CID 106922787
3-Fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide
CID 106922790
2-Fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide
CID 106922793

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide (CID 106922572) is 2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide is CCSc1cccc(Sc2ncco2)c1/C(N)=N/O.
What is the InChIKey of 2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide?
The InChIKey is HFUAVHBDMHVZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-2-18-8-4-3-5-9(10(8)11(13)15-16)19-12-14-6-7-17-12/h3-7,16H,2H2,1H3,(H2,13,15).
What are the key properties of 2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide?
2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide has a molecular weight of 295.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N'-hydroxy-6-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 106922572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).