ethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate

C13H25N3O3S — CID 2824618

IUPACethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NCCCN1CC(C)OC(C)C1
InChIInChI=1S/C13H25N3O3S/c1-4-18-13(17)15-12(20)14-6-5-7-16-8-10(2)19-11(3)9-16/h10-11H,4-9H2,1-3H3,(H2,14,15,17,20)
InChIKeyVUKIBZPCSFMPDM-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.11
Rot. Bonds5

About ethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate

ethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate (PubChem CID 2824618) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is ethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate
PubChem CID2824618
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Nameethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NCCCN1CC(C)OC(C)C1
InChIInChI=1S/C13H25N3O3S/c1-4-18-13(17)15-12(20)14-6-5-7-16-8-10(2)19-11(3)9-16/h10-11H,4-9H2,1-3H3,(H2,14,15,17,20)
InChIKeyVUKIBZPCSFMPDM-UHFFFAOYSA-N
XLogP1.11
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]acetamide
CID 119841025
ethyl 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(propylamino)butanoate
CID 104960241
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 51131455
(2R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2-methoxypropanamide
CID 97039119
ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoate
CID 25113400
4-amino-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]pentanamide;dihydrochloride
CID 120564879
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-methylphenyl)urea
CID 51334002
7-amino-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]heptanamide;dihydrochloride
CID 119840980
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]ethanesulfonamide
CID 97058705
4-amino-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]butanamide;dihydrochloride
CID 119858913
1-amino-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]cyclopentane-1-carboxamide
CID 119858866
N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]ethanesulfonamide
CID 94181344

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate?
The IUPAC name of ethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate (CID 2824618) is ethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate?
The canonical SMILES for ethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate is CCOC(=O)NC(=S)NCCCN1CC(C)OC(C)C1.
What is the InChIKey of ethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate?
The InChIKey is VUKIBZPCSFMPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-4-18-13(17)15-12(20)14-6-5-7-16-8-10(2)19-11(3)9-16/h10-11H,4-9H2,1-3H3,(H2,14,15,17,20).
What are the key properties of ethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate?
ethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate has a molecular weight of 303.43 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(2,6-dimethylmorpholin-4-yl)propylcarbamothioyl]carbamate is sourced from PubChem (CID 2824618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).