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

C14H21N3O2S2 — CID 7222375

IUPAC5-(2-tert-butylsulfanylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CCSC(C)(C)C)C(=O)NC1=S
InChIInChI=1S/C14H21N3O2S2/c1-5-7-17-12(19)10(11(18)16-13(17)20)9-15-6-8-21-14(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,16,18,20)/b15-9+
InChIKeyHTAWOGBHHJGWOI-OQLLNIDSSA-N
MW327.48 g/mol
LogP1.63
Rot. Bonds6

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

5-(2-tert-butylsulfanylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7222375) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 5-(2-tert-butylsulfanylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-tert-butylsulfanylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7222375
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name5-(2-tert-butylsulfanylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CCSC(C)(C)C)C(=O)NC1=S
InChIInChI=1S/C14H21N3O2S2/c1-5-7-17-12(19)10(11(18)16-13(17)20)9-15-6-8-21-14(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,16,18,20)/b15-9+
InChIKeyHTAWOGBHHJGWOI-OQLLNIDSSA-N
XLogP1.63
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.63
H-Bond Donors ≤ 51
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': 'isolated_alkene', '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)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-tert-butylsulfanylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7222375) is 5-(2-tert-butylsulfanylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-tert-butylsulfanylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-tert-butylsulfanylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(/C=N/CCSC(C)(C)C)C(=O)NC1=S.
What is the InChIKey of 5-(2-tert-butylsulfanylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HTAWOGBHHJGWOI-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-5-7-17-12(19)10(11(18)16-13(17)20)9-15-6-8-21-14(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,16,18,20)/b15-9+.
What are the key properties of 5-(2-tert-butylsulfanylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-tert-butylsulfanylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 327.48 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butylsulfanylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7222375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).