(5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H12N2O2S — CID 7027407

IUPAC(5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C12H12N2O2S/c1-2-9-10(15)13-12(17)14(11(9)16)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,13,15,17)/t9-/m0/s1
InChIKeyADWDYPCDHYOMJO-VIFPVBQESA-N
MW248.31 g/mol
LogP1.46
Rot. Bonds2

About (5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7027407) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7027407
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name(5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C12H12N2O2S/c1-2-9-10(15)13-12(17)14(11(9)16)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,13,15,17)/t9-/m0/s1
InChIKeyADWDYPCDHYOMJO-VIFPVBQESA-N
XLogP1.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6566015
(5R)-5-ethyl-1-phenyl-1,3-diazinane-2,4,6-trione
CID 871927
5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3512324
(5R)-5-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 853800
(5S)-5-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 853799
5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033752
(5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2200485
5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461760
3,4-diethyl-1-phenylpyrrolidine-2,5-dione
CID 20609571
bis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate
CID 137321522
5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4120680
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367073

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7027407) is (5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of (5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ADWDYPCDHYOMJO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-9-10(15)13-12(17)14(11(9)16)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,13,15,17)/t9-/m0/s1.
What are the key properties of (5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 248.31 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7027407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).