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

C11H17N3O2S — CID 7029544

IUPAC5-(4-methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)CCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H17N3O2S/c1-7(2)4-3-5-12-6-8-9(15)13-11(17)14-10(8)16/h6-8H,3-5H2,1-2H3,(H2,13,14,15,16,17)/b12-6+
InChIKeyKHPWPIABSRCKLJ-WUXMJOGZSA-N
MW255.34 g/mol
LogP0.64
Rot. Bonds5

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

5-(4-methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7029544) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-(4-methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(4-methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7029544
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name5-(4-methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)CCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H17N3O2S/c1-7(2)4-3-5-12-6-8-9(15)13-11(17)14-10(8)16/h6-8H,3-5H2,1-2H3,(H2,13,14,15,16,17)/b12-6+
InChIKeyKHPWPIABSRCKLJ-WUXMJOGZSA-N
XLogP0.64
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.64
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-(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)-1,3-diazinane-2,4,6-trione
CID 7029623
5-(Propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7113713
3-[(4,6-Dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium
CID 7367754
5-[3-(Dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367755
(5R)-1-butyl-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368059
dimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium
CID 7368108
(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368109
(5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7428393

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(4-methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7029544) is 5-(4-methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(4-methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(4-methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)CCC/N=C/C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-(4-methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KHPWPIABSRCKLJ-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-7(2)4-3-5-12-6-8-9(15)13-11(17)14-10(8)16/h6-8H,3-5H2,1-2H3,(H2,13,14,15,16,17)/b12-6+.
What are the key properties of 5-(4-methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(4-methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 255.34 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7029544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).