4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide

C12H23N3O3S — CID 104864549

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide
SMILESCSC(C)(C)CNC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H23N3O3S/c1-11(2,19-3)8-14-10(16)12(9(13)15-17)4-6-18-7-5-12/h17H,4-8H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyUQWOJGXWXKJBBK-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.79
Rot. Bonds5

About 4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide (PubChem CID 104864549) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide
PubChem CID104864549
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide
SMILESCSC(C)(C)CNC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H23N3O3S/c1-11(2,19-3)8-14-10(16)12(9(13)15-17)4-6-18-7-5-12/h17H,4-8H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyUQWOJGXWXKJBBK-UHFFFAOYSA-N
XLogP0.79
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.79
H-Bond Donors ≤ 53
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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Related Compounds

N-tert-butyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920747
N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920212
N-(3-amino-2,2-dimethyl-3-oxopropyl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 114167667
4-(dimethylaminocarbamoyl)-N'-hydroxyoxane-4-carboximidamide
CID 83023534
4-(N'-hydroxycarbamimidoyl)-N-(2-morpholin-4-ylethyl)oxane-4-carboxamide
CID 76920259
4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide
CID 76951306
4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide
CID 113485856
4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920789
N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920265
N-hexan-3-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76935993
N-[2-(ethylsulfamoyl)ethyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 106341731
1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide
CID 104861520

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide (CID 104864549) is 4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide is CSC(C)(C)CNC(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide?
The InChIKey is UQWOJGXWXKJBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-11(2,19-3)8-14-10(16)12(9(13)15-17)4-6-18-7-5-12/h17H,4-8H2,1-3H3,(H2,13,15)(H,14,16).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide has a molecular weight of 289.40 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide is sourced from PubChem (CID 104864549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).