3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium

C12H21N4O2S+ — CID 7367086

IUPAC3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
SMILESCCN1C(=O)[C@H](/C=N/CCC[NH+](C)C)C(=O)NC1=S
InChIInChI=1S/C12H20N4O2S/c1-4-16-11(18)9(10(17)14-12(16)19)8-13-6-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H,14,17,19)/p+1/b13-8+/t9-/m1/s1
InChIKeyCOXFBZZUAHIFGR-TVNQGELYSA-O
MW285.39 g/mol
LogP-1.53
Rot. Bonds6

About 3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium

3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium (PubChem CID 7367086) has the molecular formula C12H21N4O2S+ and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
PubChem CID7367086
Molecular FormulaC12H21N4O2S+
Molecular Weight285.39 g/mol
Exact Mass285.14
IUPAC Name3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
SMILESCCN1C(=O)[C@H](/C=N/CCC[NH+](C)C)C(=O)NC1=S
InChIInChI=1S/C12H20N4O2S/c1-4-16-11(18)9(10(17)14-12(16)19)8-13-6-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H,14,17,19)/p+1/b13-8+/t9-/m1/s1
InChIKeyCOXFBZZUAHIFGR-TVNQGELYSA-O
XLogP-1.53
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium with MolForge

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Related Compounds

1-Cyclopropyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6955731
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
(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996933
(5R)-1-ethyl-5-(2-piperazin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996934
1,3-Dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997407
(5S)-5-[2-(azepan-1-ium-1-yl)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997444
(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997543
(5S)-1-ethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997544
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
CID 6998197

Frequently Asked Questions

What is the IUPAC name of 3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The IUPAC name of 3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium (CID 7367086) is 3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium is CCN1C(=O)[C@H](/C=N/CCC[NH+](C)C)C(=O)NC1=S.
What is the InChIKey of 3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The InChIKey is COXFBZZUAHIFGR-TVNQGELYSA-O. The full InChI is InChI=1S/C12H20N4O2S/c1-4-16-11(18)9(10(17)14-12(16)19)8-13-6-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H,14,17,19)/p+1/b13-8+/t9-/m1/s1.
What are the key properties of 3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium has a molecular weight of 285.39 g/mol, XLogP of -1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5R)-1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium is sourced from PubChem (CID 7367086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).