4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide

C7H13N5O3S — CID 140518154

IUPAC4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]/N=C(\N)c1nonc1CNS(=O)(=O)CCC
InChIInChI=1S/C7H13N5O3S/c1-2-3-16(13,14)10-4-5-6(7(8)9)12-15-11-5/h10H,2-4H2,1H3,(H3,8,9)
InChIKeyQBCASWFYHGPKRT-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.82
Rot. Bonds6

About 4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide

4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 140518154) has the molecular formula C7H13N5O3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID140518154
Molecular FormulaC7H13N5O3S
Molecular Weight247.28 g/mol
Exact Mass247.07
IUPAC Name4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]/N=C(\N)c1nonc1CNS(=O)(=O)CCC
InChIInChI=1S/C7H13N5O3S/c1-2-3-16(13,14)10-4-5-6(7(8)9)12-15-11-5/h10H,2-4H2,1H3,(H3,8,9)
InChIKeyQBCASWFYHGPKRT-UHFFFAOYSA-N
XLogP-0.82
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 140518154) is 4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide is [H]/N=C(\N)c1nonc1CNS(=O)(=O)CCC.
What is the InChIKey of 4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is QBCASWFYHGPKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O3S/c1-2-3-16(13,14)10-4-5-6(7(8)9)12-15-11-5/h10H,2-4H2,1H3,(H3,8,9).
What are the key properties of 4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 247.28 g/mol, XLogP of -0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 140518154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).