5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C9H13N3O2S — CID 7029535

IUPAC5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C9H13N3O2S/c1-2-3-4-10-5-6-7(13)11-9(15)12-8(6)14/h5-6H,2-4H2,1H3,(H2,11,12,13,14,15)/b10-5+
InChIKeyCYJJAGFZSWVIHL-BJMVGYQFSA-N
MW227.29 g/mol
LogP0.00
Rot. Bonds4

About 5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7029535) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7029535
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C9H13N3O2S/c1-2-3-4-10-5-6-7(13)11-9(15)12-8(6)14/h5-6H,2-4H2,1H3,(H2,11,12,13,14,15)/b10-5+
InChIKeyCYJJAGFZSWVIHL-BJMVGYQFSA-N
XLogP0.00
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.00
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'}

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Related Compounds

5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6944525
5-[[(2S)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6944526
5-[2-(Diethylamino)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6995373
5-(2-Tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7008410
5-(Hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029536
5-(4-Methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029544
5-(Butyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029609
5-(3-Methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7033512
5-(3-Hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7033513
2-[(4,6-Dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 7048911
5-[2-(Diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7048912
5-(2-Bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7113711

Frequently Asked Questions

What is the IUPAC name of 5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7029535) is 5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCC/N=C/C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CYJJAGFZSWVIHL-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-2-3-4-10-5-6-7(13)11-9(15)12-8(6)14/h5-6H,2-4H2,1H3,(H2,11,12,13,14,15)/b10-5+.
What are the key properties of 5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 227.29 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7029535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).