N'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide

C12H23N5O3S — CID 76933289

IUPACN'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide
SMILESCCCn1cc(S(=O)(=O)N(C)CC(C)C(N)=NO)nc1C
InChIInChI=1S/C12H23N5O3S/c1-5-6-17-8-11(14-10(17)3)21(19,20)16(4)7-9(2)12(13)15-18/h8-9,18H,5-7H2,1-4H3,(H2,13,15)
InChIKeyXWRRXALGRLIICC-UHFFFAOYSA-N
MW317.42 g/mol
LogP0.60
Rot. Bonds7

About N'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide

N'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide (PubChem CID 76933289) has the molecular formula C12H23N5O3S and a molecular weight of 317.42 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide
PubChem CID76933289
Molecular FormulaC12H23N5O3S
Molecular Weight317.42 g/mol
Exact Mass317.15
IUPAC NameN'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide
SMILESCCCn1cc(S(=O)(=O)N(C)CC(C)C(N)=NO)nc1C
InChIInChI=1S/C12H23N5O3S/c1-5-6-17-8-11(14-10(17)3)21(19,20)16(4)7-9(2)12(13)15-18/h8-9,18H,5-7H2,1-4H3,(H2,13,15)
InChIKeyXWRRXALGRLIICC-UHFFFAOYSA-N
XLogP0.60
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 50.60
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 N'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide (CID 76933289) is N'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide is CCCn1cc(S(=O)(=O)N(C)CC(C)C(N)=NO)nc1C.
What is the InChIKey of N'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide?
The InChIKey is XWRRXALGRLIICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O3S/c1-5-6-17-8-11(14-10(17)3)21(19,20)16(4)7-9(2)12(13)15-18/h8-9,18H,5-7H2,1-4H3,(H2,13,15).
What are the key properties of N'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide?
N'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide has a molecular weight of 317.42 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-3-[methyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanimidamide is sourced from PubChem (CID 76933289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).