azepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate

C13H25N3O3S — CID 88661345

IUPACazepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate
SMILESCNC(=O)O/N=C/C(C)(C)SC.O=C1CCCCCN1
InChIInChI=1S/C7H14N2O2S.C6H11NO/c1-7(2,12-4)5-9-11-6(10)8-3;8-6-4-2-1-3-5-7-6/h5H,1-4H3,(H,8,10);1-5H2,(H,7,8)/b9-5+;
InChIKeyWNDWKSYGDRCSDE-SZKNIZGXSA-N
MW303.43 g/mol
LogP2.15
Rot. Bonds3

About azepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate

azepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate (PubChem CID 88661345) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is azepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate.

Molecular Properties

Compound Nameazepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate
PubChem CID88661345
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Nameazepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate
SMILESCNC(=O)O/N=C/C(C)(C)SC.O=C1CCCCCN1
InChIInChI=1S/C7H14N2O2S.C6H11NO/c1-7(2,12-4)5-9-11-6(10)8-3;8-6-4-2-1-3-5-7-6/h5H,1-4H3,(H,8,10);1-5H2,(H,7,8)/b9-5+;
InChIKeyWNDWKSYGDRCSDE-SZKNIZGXSA-N
XLogP2.15
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 azepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate?
The IUPAC name of azepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate (CID 88661345) is azepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate.
What is the SMILES notation for azepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate?
The canonical SMILES for azepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate is CNC(=O)O/N=C/C(C)(C)SC.O=C1CCCCCN1.
What is the InChIKey of azepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate?
The InChIKey is WNDWKSYGDRCSDE-SZKNIZGXSA-N. The full InChI is InChI=1S/C7H14N2O2S.C6H11NO/c1-7(2,12-4)5-9-11-6(10)8-3;8-6-4-2-1-3-5-7-6/h5H,1-4H3,(H,8,10);1-5H2,(H,7,8)/b9-5+;.
What are the key properties of azepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate?
azepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate has a molecular weight of 303.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-one;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate is sourced from PubChem (CID 88661345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).