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

C11H17N3O2S — CID 7029536

IUPAC5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H17N3O2S/c1-2-3-4-5-6-12-7-8-9(15)13-11(17)14-10(8)16/h7-8H,2-6H2,1H3,(H2,13,14,15,16,17)/b12-7+
InChIKeyOPLPRMRWMBWCCY-KPKJPENVSA-N
MW255.34 g/mol
LogP0.78
Rot. Bonds6

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

5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7029536) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7029536
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H17N3O2S/c1-2-3-4-5-6-12-7-8-9(15)13-11(17)14-10(8)16/h7-8H,2-6H2,1H3,(H2,13,14,15,16,17)/b12-7+
InChIKeyOPLPRMRWMBWCCY-KPKJPENVSA-N
XLogP0.78
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.78
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
(5S)-5-[2-(azepan-1-yl)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997445
(5R)-5-[2-(azepan-1-yl)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7011532
1-Cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7012094
5-(Hexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029530
5-(Butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029535
5-(4-Methylpentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029544
5-(3-Methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7033512
5-[2-(Diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7048912
(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056129
(5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056133

Frequently Asked Questions

What is the IUPAC name of 5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7029536) is 5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCCC/N=C/C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is OPLPRMRWMBWCCY-KPKJPENVSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-2-3-4-5-6-12-7-8-9(15)13-11(17)14-10(8)16/h7-8H,2-6H2,1H3,(H2,13,14,15,16,17)/b12-7+.
What are the key properties of 5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 255.34 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7029536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).