N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide

C10H19N3O4S — CID 104521741

IUPACN-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide
SMILESCCC(NC(=O)C1CCCCS1(=O)=O)C(N)=NO
InChIInChI=1S/C10H19N3O4S/c1-2-7(9(11)13-15)12-10(14)8-5-3-4-6-18(8,16)17/h7-8,15H,2-6H2,1H3,(H2,11,13)(H,12,14)
InChIKeyYIGOPOXTSJEMPR-UHFFFAOYSA-N
MW277.35 g/mol
LogP-0.41
Rot. Bonds4

About N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide

N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104521741) has the molecular formula C10H19N3O4S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide
PubChem CID104521741
Molecular FormulaC10H19N3O4S
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC NameN-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide
SMILESCCC(NC(=O)C1CCCCS1(=O)=O)C(N)=NO
InChIInChI=1S/C10H19N3O4S/c1-2-7(9(11)13-15)12-10(14)8-5-3-4-6-18(8,16)17/h7-8,15H,2-6H2,1H3,(H2,11,13)(H,12,14)
InChIKeyYIGOPOXTSJEMPR-UHFFFAOYSA-N
XLogP-0.41
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 5-0.41
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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Related Compounds

N-(1-amino-1-hydroxyiminobutan-2-yl)oxane-2-carboxamide
CID 76937420
N-(1-hydroxypentan-3-yl)-1,1-dioxothiane-2-carboxamide
CID 113428473
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide
CID 104521751
(2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820152
N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104522465
N-(2-amino-1-cyclopentylethyl)-1,1-dioxothiane-2-carboxamide
CID 106737660
2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid
CID 113421891
N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide
CID 114178123
1-(1-amino-1-hydroxyiminobutan-2-yl)-3-cyclopropylurea
CID 76954547
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxo-N-propylthiane-2-carboxamide
CID 104521777
N-(1-amino-2,4-dimethylpentan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104520835
N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide
CID 83136385

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide (CID 104521741) is N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide is CCC(NC(=O)C1CCCCS1(=O)=O)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is YIGOPOXTSJEMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4S/c1-2-7(9(11)13-15)12-10(14)8-5-3-4-6-18(8,16)17/h7-8,15H,2-6H2,1H3,(H2,11,13)(H,12,14).
What are the key properties of N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide?
N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 277.35 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104521741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).