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

C13H21N4O2S+ — CID 7368064

IUPAC3-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium
SMILESC=CCN1C(=O)C(/C=N/CCC[NH+](C)C)C(=O)NC1=S
InChIInChI=1S/C13H20N4O2S/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,18,20)/p+1/b14-9+
InChIKeyQPFANLGSCWKHDU-NTEUORMPSA-O
MW297.40 g/mol
LogP-1.36
Rot. Bonds7

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

3-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium (PubChem CID 7368064) has the molecular formula C13H21N4O2S+ and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium
PubChem CID7368064
Molecular FormulaC13H21N4O2S+
Molecular Weight297.40 g/mol
Exact Mass297.14
IUPAC Name3-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium
SMILESC=CCN1C(=O)C(/C=N/CCC[NH+](C)C)C(=O)NC1=S
InChIInChI=1S/C13H20N4O2S/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,18,20)/p+1/b14-9+
InChIKeyQPFANLGSCWKHDU-NTEUORMPSA-O
XLogP-1.36
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 5-1.36
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium?
The IUPAC name of 3-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium (CID 7368064) is 3-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium is C=CCN1C(=O)C(/C=N/CCC[NH+](C)C)C(=O)NC1=S.
What is the InChIKey of 3-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium?
The InChIKey is QPFANLGSCWKHDU-NTEUORMPSA-O. The full InChI is InChI=1S/C13H20N4O2S/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,18,20)/p+1/b14-9+.
What are the key properties of 3-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium?
3-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium has a molecular weight of 297.40 g/mol, XLogP of -1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium is sourced from PubChem (CID 7368064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).