N'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide

C11H23N3O2S — CID 106161780

IUPACN'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide
SMILESCSC(CO)C(C)NCC1(CC(N)=NO)CC1
InChIInChI=1S/C11H23N3O2S/c1-8(9(6-15)17-2)13-7-11(3-4-11)5-10(12)14-16/h8-9,13,15-16H,3-7H2,1-2H3,(H2,12,14)
InChIKeyGXYXVEBLYXCOJL-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.61
Rot. Bonds8

About N'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide

N'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide (PubChem CID 106161780) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is N'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide
PubChem CID106161780
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC NameN'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide
SMILESCSC(CO)C(C)NCC1(CC(N)=NO)CC1
InChIInChI=1S/C11H23N3O2S/c1-8(9(6-15)17-2)13-7-11(3-4-11)5-10(12)14-16/h8-9,13,15-16H,3-7H2,1-2H3,(H2,12,14)
InChIKeyGXYXVEBLYXCOJL-UHFFFAOYSA-N
XLogP0.61
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide (CID 106161780) is N'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide is CSC(CO)C(C)NCC1(CC(N)=NO)CC1.
What is the InChIKey of N'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide?
The InChIKey is GXYXVEBLYXCOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S/c1-8(9(6-15)17-2)13-7-11(3-4-11)5-10(12)14-16/h8-9,13,15-16H,3-7H2,1-2H3,(H2,12,14).
What are the key properties of N'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide?
N'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide has a molecular weight of 261.39 g/mol, XLogP of 0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[1-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 106161780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).