5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H18N2O2S2 — CID 90986119

IUPAC5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=CC(C)(C)Sc2ccccc2)C(=O)NC1=S
InChIInChI=1S/C17H18N2O2S2/c1-4-10-19-15(21)13(14(20)18-16(19)22)11-17(2,3)23-12-8-6-5-7-9-12/h4-9,11H,1,10H2,2-3H3,(H,18,20,22)
InChIKeySKZZJGNFNFNMCC-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.91
Rot. Bonds5

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

5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90986119) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90986119
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Name5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=CC(C)(C)Sc2ccccc2)C(=O)NC1=S
InChIInChI=1S/C17H18N2O2S2/c1-4-10-19-15(21)13(14(20)18-16(19)22)11-17(2,3)23-12-8-6-5-7-9-12/h4-9,11H,1,10H2,2-3H3,(H,18,20,22)
InChIKeySKZZJGNFNFNMCC-UHFFFAOYSA-N
XLogP2.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 877902
5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90747851
5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91030061
5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1330204
5-[(2-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879516
5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91083750
(5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 876351
5-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91175643
5-[(3-fluoro-2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91048579
5-[(1,2-dimethylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91213032

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90986119) is 5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=CC(C)(C)Sc2ccccc2)C(=O)NC1=S.
What is the InChIKey of 5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SKZZJGNFNFNMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-4-10-19-15(21)13(14(20)18-16(19)22)11-17(2,3)23-12-8-6-5-7-9-12/h4-9,11H,1,10H2,2-3H3,(H,18,20,22).
What are the key properties of 5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 346.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90986119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).