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

C8H11N3O2S — CID 7113713

IUPAC5-(propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C8H11N3O2S/c1-2-3-9-4-5-6(12)10-8(14)11-7(5)13/h4-5H,2-3H2,1H3,(H2,10,11,12,13,14)/b9-4+
InChIKeyJATHAKQQABTESP-RUDMXATFSA-N
MW213.26 g/mol
LogP-0.39
Rot. Bonds3

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

5-(propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7113713) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 5-(propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7113713
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name5-(propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C8H11N3O2S/c1-2-3-9-4-5-6(12)10-8(14)11-7(5)13/h4-5H,2-3H2,1H3,(H2,10,11,12,13,14)/b9-4+
InChIKeyJATHAKQQABTESP-RUDMXATFSA-N
XLogP-0.39
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 6924062
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
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
2-[(4,6-Dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetate
CID 6997145
5-(2-Tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7008410
5-(Butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029535
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-[[(2R)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7029620

Frequently Asked Questions

What is the IUPAC name of 5-(propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7113713) is 5-(propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCC/N=C/C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-(propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JATHAKQQABTESP-RUDMXATFSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-2-3-9-4-5-6(12)10-8(14)11-7(5)13/h4-5H,2-3H2,1H3,(H2,10,11,12,13,14)/b9-4+.
What are the key properties of 5-(propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 213.26 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7113713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).