N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane

C10H19N3O4S — CID 159295806

IUPACN-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C7H14N2O3S.C3H5NO/c1-2-8-7(10)9-3-5-13(11,12)6-4-9;1-2-4-3-5/h2-6H2,1H3,(H,8,10);2H2,1H3
InChIKeyLARXHCFSRJNQNL-UHFFFAOYSA-N
MW277.35 g/mol
LogP-0.21
Rot. Bonds2

About N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane

N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane (PubChem CID 159295806) has the molecular formula C10H19N3O4S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane.

Molecular Properties

Compound NameN-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane
PubChem CID159295806
Molecular FormulaC10H19N3O4S
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC NameN-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C7H14N2O3S.C3H5NO/c1-2-8-7(10)9-3-5-13(11,12)6-4-9;1-2-4-3-5/h2-6H2,1H3,(H,8,10);2H2,1H3
InChIKeyLARXHCFSRJNQNL-UHFFFAOYSA-N
XLogP-0.21
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane?
The IUPAC name of N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane (CID 159295806) is N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane.
What is the SMILES notation for N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane?
The canonical SMILES for N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane is CCN=C=O.CCNC(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane?
The InChIKey is LARXHCFSRJNQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3S.C3H5NO/c1-2-8-7(10)9-3-5-13(11,12)6-4-9;1-2-4-3-5/h2-6H2,1H3,(H,8,10);2H2,1H3.
What are the key properties of N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane?
N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane has a molecular weight of 277.35 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;isocyanatoethane is sourced from PubChem (CID 159295806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).