4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide

C12H21N3O5S — CID 76923707

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide
SMILESCC1(NC(=O)C2(C(N)=NO)CCOCC2)CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O5S/c1-11(4-7-21(18,19)8-11)14-10(16)12(9(13)15-17)2-5-20-6-3-12/h17H,2-8H2,1H3,(H2,13,15)(H,14,16)
InChIKeyLZTHOTXYBSQRMP-UHFFFAOYSA-N
MW319.38 g/mol
LogP-0.78
Rot. Bonds3

About 4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide (PubChem CID 76923707) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide
PubChem CID76923707
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide
SMILESCC1(NC(=O)C2(C(N)=NO)CCOCC2)CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O5S/c1-11(4-7-21(18,19)8-11)14-10(16)12(9(13)15-17)2-5-20-6-3-12/h17H,2-8H2,1H3,(H2,13,15)(H,14,16)
InChIKeyLZTHOTXYBSQRMP-UHFFFAOYSA-N
XLogP-0.78
TPSA131.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 5-0.78
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide
CID 113485856
1-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclohexyl)cyclopropane-1-carboxamide
CID 80597111
4-amino-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)oxolane-3-carboxamide
CID 66249046
1-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxamide
CID 65464423
N-tert-butyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920747
4-(dimethylaminocarbamoyl)-N'-hydroxyoxane-4-carboximidamide
CID 83023534
N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920212
4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920789
4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N'-hydroxyoxane-4-carboximidamide
CID 76920417
N-(1,1-dioxothiolan-3-yl)-4-(N'-hydroxycarbamimidoyl)-N-methyloxane-4-carboxamide
CID 76920716
4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide
CID 76951306
4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide
CID 104864549

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide (CID 76923707) is 4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide is CC1(NC(=O)C2(C(N)=NO)CCOCC2)CCS(=O)(=O)C1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide?
The InChIKey is LZTHOTXYBSQRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-11(4-7-21(18,19)8-11)14-10(16)12(9(13)15-17)2-5-20-6-3-12/h17H,2-8H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide has a molecular weight of 319.38 g/mol, XLogP of -0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)oxane-4-carboxamide is sourced from PubChem (CID 76923707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).