4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide

C9H17N3O4S — CID 79681148

IUPAC4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide
SMILESNC(=NO)C1CN(C2CCS(=O)(=O)C2)CCO1
InChIInChI=1S/C9H17N3O4S/c10-9(11-13)8-5-12(2-3-16-8)7-1-4-17(14,15)6-7/h7-8,13H,1-6H2,(H2,10,11)
InChIKeyNMVDGYAXBRXCOO-UHFFFAOYSA-N
MW263.32 g/mol
LogP-1.38
Rot. Bonds2

About 4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide

4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide (PubChem CID 79681148) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide
PubChem CID79681148
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide
SMILESNC(=NO)C1CN(C2CCS(=O)(=O)C2)CCO1
InChIInChI=1S/C9H17N3O4S/c10-9(11-13)8-5-12(2-3-16-8)7-1-4-17(14,15)6-7/h7-8,13H,1-6H2,(H2,10,11)
InChIKeyNMVDGYAXBRXCOO-UHFFFAOYSA-N
XLogP-1.38
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-1.38
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 4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide (CID 79681148) is 4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide is NC(=NO)C1CN(C2CCS(=O)(=O)C2)CCO1.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide?
The InChIKey is NMVDGYAXBRXCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4S/c10-9(11-13)8-5-12(2-3-16-8)7-1-4-17(14,15)6-7/h7-8,13H,1-6H2,(H2,10,11).
What are the key properties of 4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide?
4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide has a molecular weight of 263.32 g/mol, XLogP of -1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide is sourced from PubChem (CID 79681148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).