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

C11H17N3O2S2 — CID 7008410

IUPAC5-(2-tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)(C)SCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H17N3O2S2/c1-11(2,3)18-5-4-12-6-7-8(15)13-10(17)14-9(7)16/h6-7H,4-5H2,1-3H3,(H2,13,14,15,16,17)/b12-6+
InChIKeyCXVVFJOTUYXNIK-WUXMJOGZSA-N
MW287.41 g/mol
LogP0.74
Rot. Bonds4

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

5-(2-tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7008410) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 5-(2-tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7008410
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name5-(2-tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)(C)SCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H17N3O2S2/c1-11(2,3)18-5-4-12-6-7-8(15)13-10(17)14-9(7)16/h6-7H,4-5H2,1-3H3,(H2,13,14,15,16,17)/b12-6+
InChIKeyCXVVFJOTUYXNIK-WUXMJOGZSA-N
XLogP0.74
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7008410) is 5-(2-tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)(C)SCC/N=C/C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-(2-tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CXVVFJOTUYXNIK-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-11(2,3)18-5-4-12-6-7-8(15)13-10(17)14-9(7)16/h6-7H,4-5H2,1-3H3,(H2,13,14,15,16,17)/b12-6+.
What are the key properties of 5-(2-tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 287.41 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butylsulfanylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7008410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).