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

C14H16N2O2S — CID 6566015

IUPAC(5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C14H16N2O2S/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,15,17,19)/t11-/m0/s1
InChIKeyPLJKTMOISMJXJF-NSHDSACASA-N
MW276.36 g/mol
LogP2.24
Rot. Bonds4

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

(5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6566015) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6566015
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C14H16N2O2S/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,15,17,19)/t11-/m0/s1
InChIKeyPLJKTMOISMJXJF-NSHDSACASA-N
XLogP2.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.24
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

5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3512324
(5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7027407
(5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2200485
4-butyl-1-phenylpyrazolidine-3,5-dione;copper
CID 154984150
4-butyl-1-phenylpyrazolidine-3,5-dione;ethene
CID 70511969
(5R)-5-ethyl-1-phenyl-1,3-diazinane-2,4,6-trione
CID 871927
4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
CID 175307489
5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033752
1-benzyl-4-butylpyrazolidine-3,5-dione
CID 21492858
(5R)-5-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 853800
(5S)-5-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 853799
(E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione
CID 20832422

Frequently Asked Questions

What is the IUPAC name of (5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6566015) is (5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCC[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of (5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PLJKTMOISMJXJF-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,15,17,19)/t11-/m0/s1.
What are the key properties of (5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 276.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6566015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).