5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H24N4O2S — CID 7367049

IUPAC5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(/C=N/CCCN(C)C)C(=O)N(CC)C1=S
InChIInChI=1S/C14H24N4O2S/c1-5-17-12(19)11(10-15-8-7-9-16(3)4)13(20)18(6-2)14(17)21/h10-11H,5-9H2,1-4H3/b15-10+
InChIKeyZNNWUYXWNMODIO-XNTDXEJSSA-N
MW312.44 g/mol
LogP0.62
Rot. Bonds7

About 5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7367049) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7367049
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(/C=N/CCCN(C)C)C(=O)N(CC)C1=S
InChIInChI=1S/C14H24N4O2S/c1-5-17-12(19)11(10-15-8-7-9-16(3)4)13(20)18(6-2)14(17)21/h10-11H,5-9H2,1-4H3/b15-10+
InChIKeyZNNWUYXWNMODIO-XNTDXEJSSA-N
XLogP0.62
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

7,15-Dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone
CID 123309118
5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 6944504
2-[(1,3-Dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 6995289
5-[2-(Diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6995290
Diethyl-[2-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 6995372
5-[2-(Diethylamino)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6995373
1,3-Dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997408
5-(Butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029494
5-[[(2R)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029533
5-[2-(Diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7048912
3-[(1,3-Diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium
CID 7367048
3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7367086

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7367049) is 5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(/C=N/CCCN(C)C)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZNNWUYXWNMODIO-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-5-17-12(19)11(10-15-8-7-9-16(3)4)13(20)18(6-2)14(17)21/h10-11H,5-9H2,1-4H3/b15-10+.
What are the key properties of 5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 312.44 g/mol, XLogP of 0.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7367049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).