3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide

C14H17N5OS — CID 77064387

IUPAC3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1cccc(C(N)=NO)c1)c1nc(C2CC2)ns1
InChIInChI=1S/C14H17N5OS/c1-19(14-16-13(18-21-14)10-5-6-10)8-9-3-2-4-11(7-9)12(15)17-20/h2-4,7,10,20H,5-6,8H2,1H3,(H2,15,17)
InChIKeyAXFUSNYYNDIVGB-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.15
Rot. Bonds5

About 3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide

3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77064387) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77064387
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1cccc(C(N)=NO)c1)c1nc(C2CC2)ns1
InChIInChI=1S/C14H17N5OS/c1-19(14-16-13(18-21-14)10-5-6-10)8-9-3-2-4-11(7-9)12(15)17-20/h2-4,7,10,20H,5-6,8H2,1H3,(H2,15,17)
InChIKeyAXFUSNYYNDIVGB-UHFFFAOYSA-N
XLogP2.15
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide (CID 77064387) is 3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide is CN(Cc1cccc(C(N)=NO)c1)c1nc(C2CC2)ns1.
What is the InChIKey of 3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is AXFUSNYYNDIVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-19(14-16-13(18-21-14)10-5-6-10)8-9-3-2-4-11(7-9)12(15)17-20/h2-4,7,10,20H,5-6,8H2,1H3,(H2,15,17).
What are the key properties of 3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 303.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77064387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).