N'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide

C18H19N5O4S — CID 139030788

IUPACN'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide
SMILESCOc1cc(-c2nsc(Nc3ccc(/C(N)=N\O)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C18H19N5O4S/c1-25-13-8-11(9-14(26-2)15(13)27-3)17-21-18(28-23-17)20-12-6-4-10(5-7-12)16(19)22-24/h4-9,24H,1-3H3,(H2,19,22)(H,20,21,23)
InChIKeyLQPVGYRIFYYWFA-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.07
Rot. Bonds7

About N'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide

N'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide (PubChem CID 139030788) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is N'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide
PubChem CID139030788
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC NameN'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide
SMILESCOc1cc(-c2nsc(Nc3ccc(/C(N)=N\O)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C18H19N5O4S/c1-25-13-8-11(9-14(26-2)15(13)27-3)17-21-18(28-23-17)20-12-6-4-10(5-7-12)16(19)22-24/h4-9,24H,1-3H3,(H2,19,22)(H,20,21,23)
InChIKeyLQPVGYRIFYYWFA-UHFFFAOYSA-N
XLogP3.07
TPSA124.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide (CID 139030788) is N'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide is COc1cc(-c2nsc(Nc3ccc(/C(N)=N\O)cc3)n2)cc(OC)c1OC.
What is the InChIKey of N'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide?
The InChIKey is LQPVGYRIFYYWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-25-13-8-11(9-14(26-2)15(13)27-3)17-21-18(28-23-17)20-12-6-4-10(5-7-12)16(19)22-24/h4-9,24H,1-3H3,(H2,19,22)(H,20,21,23).
What are the key properties of N'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide?
N'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide has a molecular weight of 401.45 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide is sourced from PubChem (CID 139030788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).