4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide

C13H16N4O2S2 — CID 106791846

IUPAC4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
SMILESCCc1nsc(SCc2ccc(/C(N)=N/O)c(OC)c2)n1
InChIInChI=1S/C13H16N4O2S2/c1-3-11-15-13(21-17-11)20-7-8-4-5-9(12(14)16-18)10(6-8)19-2/h4-6,18H,3,7H2,1-2H3,(H2,14,16)
InChIKeyQLIPKTKWXXDUBG-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.50
Rot. Bonds6

About 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide

4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide (PubChem CID 106791846) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
PubChem CID106791846
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
SMILESCCc1nsc(SCc2ccc(/C(N)=N/O)c(OC)c2)n1
InChIInChI=1S/C13H16N4O2S2/c1-3-11-15-13(21-17-11)20-7-8-4-5-9(12(14)16-18)10(6-8)19-2/h4-6,18H,3,7H2,1-2H3,(H2,14,16)
InChIKeyQLIPKTKWXXDUBG-UHFFFAOYSA-N
XLogP2.50
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.50
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

4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791711
4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106791844
2-methoxy-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzenecarboximidamide
CID 106792003
4-(cyclopentylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106791816
5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114893582
4-(heptoxymethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106790332
N'-hydroxy-4-[(2-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 106789546
N'-hydroxy-2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide
CID 65340258
N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide
CID 106790281
N'-hydroxy-2-methoxy-4-(3-methoxypropoxymethyl)benzenecarboximidamide
CID 106790372
N'-hydroxy-2-methoxy-4-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide
CID 106791859
4-[(2,3-dimethylbutylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789774

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The IUPAC name of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide (CID 106791846) is 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The canonical SMILES for 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide is CCc1nsc(SCc2ccc(/C(N)=N/O)c(OC)c2)n1.
What is the InChIKey of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The InChIKey is QLIPKTKWXXDUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-3-11-15-13(21-17-11)20-7-8-4-5-9(12(14)16-18)10(6-8)19-2/h4-6,18H,3,7H2,1-2H3,(H2,14,16).
What are the key properties of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide has a molecular weight of 324.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 106791846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).