N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide

C9H17N3O4S — CID 77050135

IUPACN-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCC(C)(NC(=O)C1CCS(=O)(=O)C1)C(N)=NO
InChIInChI=1S/C9H17N3O4S/c1-9(2,8(10)12-14)11-7(13)6-3-4-17(15,16)5-6/h6,14H,3-5H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyPCYUYDURYZBREW-UHFFFAOYSA-N
MW263.32 g/mol
LogP-0.94
Rot. Bonds3

About N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide

N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 77050135) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide
PubChem CID77050135
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC NameN-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCC(C)(NC(=O)C1CCS(=O)(=O)C1)C(N)=NO
InChIInChI=1S/C9H17N3O4S/c1-9(2,8(10)12-14)11-7(13)6-3-4-17(15,16)5-6/h6,14H,3-5H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyPCYUYDURYZBREW-UHFFFAOYSA-N
XLogP-0.94
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-0.94
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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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide (CID 77050135) is N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide is CC(C)(NC(=O)C1CCS(=O)(=O)C1)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is PCYUYDURYZBREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-9(2,8(10)12-14)11-7(13)6-3-4-17(15,16)5-6/h6,14H,3-5H2,1-2H3,(H2,10,12)(H,11,13).
What are the key properties of N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide?
N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 263.32 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 77050135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).