(3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide

C8H15N3O4S — CID 43649050

IUPAC(3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide
SMILESCN(C(=O)C/C(N)=N/O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H15N3O4S/c1-11(8(12)4-7(9)10-13)6-2-3-16(14,15)5-6/h6,13H,2-5H2,1H3,(H2,9,10)
InChIKeyNBOPHKSWULWQOM-UHFFFAOYSA-N
MW249.29 g/mol
LogP-1.23
Rot. Bonds3

About (3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide

(3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide (PubChem CID 43649050) has the molecular formula C8H15N3O4S and a molecular weight of 249.29 g/mol. Its IUPAC name is (3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide.

Molecular Properties

Compound Name(3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide
PubChem CID43649050
Molecular FormulaC8H15N3O4S
Molecular Weight249.29 g/mol
Exact Mass249.08
IUPAC Name(3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide
SMILESCN(C(=O)C/C(N)=N/O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H15N3O4S/c1-11(8(12)4-7(9)10-13)6-2-3-16(14,15)5-6/h6,13H,2-5H2,1H3,(H2,9,10)
InChIKeyNBOPHKSWULWQOM-UHFFFAOYSA-N
XLogP-1.23
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
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,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine
CID 62481876
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
CID 108940820
2-acetamido-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110687013
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 60671834
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypentanimidamide
CID 54966234
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
CID 76883640
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793
3-amino-3-hydroxyimino-N-methyl-N-(oxolan-3-yl)propanamide
CID 82749549
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
CID 80597376

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide?
The IUPAC name of (3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide (CID 43649050) is (3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide.
What is the SMILES notation for (3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide?
The canonical SMILES for (3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide is CN(C(=O)C/C(N)=N/O)C1CCS(=O)(=O)C1.
What is the InChIKey of (3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide?
The InChIKey is NBOPHKSWULWQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4S/c1-11(8(12)4-7(9)10-13)6-2-3-16(14,15)5-6/h6,13H,2-5H2,1H3,(H2,9,10).
What are the key properties of (3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide?
(3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide has a molecular weight of 249.29 g/mol, XLogP of -1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide is sourced from PubChem (CID 43649050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).