1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H21N4O3S+ — CID 7367911

IUPAC1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(/C=N/CC[NH+]2CCOCC2)C(=O)N(C)C1=S
InChIInChI=1S/C13H20N4O3S/c1-15-11(18)10(12(19)16(2)13(15)21)9-14-3-4-17-5-7-20-8-6-17/h9-10H,3-8H2,1-2H3/p+1/b14-9+
InChIKeyMBIAJBNDEXVQOS-NTEUORMPSA-O
MW313.40 g/mol
LogP-2.20
Rot. Bonds4

About 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7367911) has the molecular formula C13H21N4O3S+ and a molecular weight of 313.40 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7367911
Molecular FormulaC13H21N4O3S+
Molecular Weight313.40 g/mol
Exact Mass313.13
IUPAC Name1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(/C=N/CC[NH+]2CCOCC2)C(=O)N(C)C1=S
InChIInChI=1S/C13H20N4O3S/c1-15-11(18)10(12(19)16(2)13(15)21)9-14-3-4-17-5-7-20-8-6-17/h9-10H,3-8H2,1-2H3/p+1/b14-9+
InChIKeyMBIAJBNDEXVQOS-NTEUORMPSA-O
XLogP-2.20
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-2.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5S)-1-[(2R)-butan-2-yl]-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7474444
(5R)-1-butyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367744
(5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7301618
2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7072615
5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione
CID 7030765
(5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7461223
(5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367923
(4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9125754
(5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368005
5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7530411
3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 4978872
N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 7291764

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7367911) is 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(/C=N/CC[NH+]2CCOCC2)C(=O)N(C)C1=S.
What is the InChIKey of 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MBIAJBNDEXVQOS-NTEUORMPSA-O. The full InChI is InChI=1S/C13H20N4O3S/c1-15-11(18)10(12(19)16(2)13(15)21)9-14-3-4-17-5-7-20-8-6-17/h9-10H,3-8H2,1-2H3/p+1/b14-9+.
What are the key properties of 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 313.40 g/mol, XLogP of -2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7367911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).