N'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide

C8H18N2O2S — CID 77112675

IUPACN'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide
SMILESCC(CO)CSCC(C)C(N)=NO
InChIInChI=1S/C8H18N2O2S/c1-6(3-11)4-13-5-7(2)8(9)10-12/h6-7,11-12H,3-5H2,1-2H3,(H2,9,10)
InChIKeyPZINXMVMHVXNMA-UHFFFAOYSA-N
MW206.31 g/mol
LogP0.73
Rot. Bonds6

About N'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide

N'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide (PubChem CID 77112675) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is N'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide
PubChem CID77112675
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC NameN'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide
SMILESCC(CO)CSCC(C)C(N)=NO
InChIInChI=1S/C8H18N2O2S/c1-6(3-11)4-13-5-7(2)8(9)10-12/h6-7,11-12H,3-5H2,1-2H3,(H2,9,10)
InChIKeyPZINXMVMHVXNMA-UHFFFAOYSA-N
XLogP0.73
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide?
The IUPAC name of N'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide (CID 77112675) is N'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide is CC(CO)CSCC(C)C(N)=NO.
What is the InChIKey of N'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide?
The InChIKey is PZINXMVMHVXNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S/c1-6(3-11)4-13-5-7(2)8(9)10-12/h6-7,11-12H,3-5H2,1-2H3,(H2,9,10).
What are the key properties of N'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide?
N'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide has a molecular weight of 206.31 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanimidamide is sourced from PubChem (CID 77112675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).