4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide

C13H19N3O4S — CID 77026918

IUPAC4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCNC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H19N3O4S/c14-13(16-17)10-1-3-12(4-2-10)20-7-6-15-11-5-8-21(18,19)9-11/h1-4,11,15,17H,5-9H2,(H2,14,16)
InChIKeyHLDGQBJLRYUENW-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.06
Rot. Bonds6

About 4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide

4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 77026918) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide
PubChem CID77026918
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCNC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H19N3O4S/c14-13(16-17)10-1-3-12(4-2-10)20-7-6-15-11-5-8-21(18,19)9-11/h1-4,11,15,17H,5-9H2,(H2,14,16)
InChIKeyHLDGQBJLRYUENW-UHFFFAOYSA-N
XLogP-0.06
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[(2,3-dimethylcyclopentyl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77050574
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 82726781
N-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 83234428
4-[2-[[(1R)-1-cyclopentylethyl]amino]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 81389569
N'-hydroxy-4-[2-[(2-hydroxycyclopentyl)methylamino]ethoxy]benzenecarboximidamide
CID 77125155
2-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]acetamide
CID 106236546
N'-hydroxy-4-[2-[(1-hydroxycyclopentyl)methylamino]ethoxy]benzenecarboximidamide
CID 77056371
N'-hydroxy-4-[2-(thiolan-3-ylmethylamino)ethoxy]benzenecarboximidamide
CID 107296444
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-1,1-dioxothiolan-3-amine
CID 46398595
4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 104967571
4-[2-(3-ethoxypropylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025986

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide (CID 77026918) is 4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(OCCNC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is HLDGQBJLRYUENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c14-13(16-17)10-1-3-12(4-2-10)20-7-6-15-11-5-8-21(18,19)9-11/h1-4,11,15,17H,5-9H2,(H2,14,16).
What are the key properties of 4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide?
4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 313.38 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77026918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).