5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H21N3O2S — CID 7029532

IUPAC5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CCCCCC)C(=O)NC1=S
InChIInChI=1S/C14H21N3O2S/c1-3-5-6-7-8-15-10-11-12(18)16-14(20)17(9-4-2)13(11)19/h4,10-11H,2-3,5-9H2,1H3,(H,16,18,20)/b15-10+
InChIKeyCDPCKAIWOYOICO-XNTDXEJSSA-N
MW295.41 g/mol
LogP1.68
Rot. Bonds8

About 5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7029532) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7029532
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CCCCCC)C(=O)NC1=S
InChIInChI=1S/C14H21N3O2S/c1-3-5-6-7-8-15-10-11-12(18)16-14(20)17(9-4-2)13(11)19/h4,10-11H,2-3,5-9H2,1H3,(H,16,18,20)/b15-10+
InChIKeyCDPCKAIWOYOICO-XNTDXEJSSA-N
XLogP1.68
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
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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Related Compounds

5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6937492
5-[[(2S)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6937493
5-[3-(Dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6995382
5-(3-Methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7012012
1-Cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7012094
5-(Butyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029524
5-(Ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029534
5-(4-Methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029602
2-[(4,6-Dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 7048884
5-[2-(Diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7048885
5-(2-Tert-butylsulfanylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7222375
(5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367934

Frequently Asked Questions

What is the IUPAC name of 5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7029532) is 5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(/C=N/CCCCCC)C(=O)NC1=S.
What is the InChIKey of 5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CDPCKAIWOYOICO-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-5-6-7-8-15-10-11-12(18)16-14(20)17(9-4-2)13(11)19/h4,10-11H,2-3,5-9H2,1H3,(H,16,18,20)/b15-10+.
What are the key properties of 5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 295.41 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7029532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).