[(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate

C10H13N3O5S — CID 54268686

IUPAC[(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate
SMILESCC(=O)N(C)C(=O)ON=C1SCCN(C(C)=O)C1=O
InChIInChI=1S/C10H13N3O5S/c1-6(14)12(3)10(17)18-11-8-9(16)13(7(2)15)4-5-19-8/h4-5H2,1-3H3
InChIKeyRIPMIYINVCKCLI-UHFFFAOYSA-N
MW287.30 g/mol
LogP0.04
Rot. Bonds1

About [(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate

[(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate (PubChem CID 54268686) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is [(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate.

Molecular Properties

Compound Name[(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate
PubChem CID54268686
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name[(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate
SMILESCC(=O)N(C)C(=O)ON=C1SCCN(C(C)=O)C1=O
InChIInChI=1S/C10H13N3O5S/c1-6(14)12(3)10(17)18-11-8-9(16)13(7(2)15)4-5-19-8/h4-5H2,1-3H3
InChIKeyRIPMIYINVCKCLI-UHFFFAOYSA-N
XLogP0.04
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate?
The IUPAC name of [(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate (CID 54268686) is [(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate.
What is the SMILES notation for [(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate?
The canonical SMILES for [(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate is CC(=O)N(C)C(=O)ON=C1SCCN(C(C)=O)C1=O.
What is the InChIKey of [(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate?
The InChIKey is RIPMIYINVCKCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-6(14)12(3)10(17)18-11-8-9(16)13(7(2)15)4-5-19-8/h4-5H2,1-3H3.
What are the key properties of [(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate?
[(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate has a molecular weight of 287.30 g/mol, XLogP of 0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate is sourced from PubChem (CID 54268686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).