5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C9H13N3O2S — CID 6944525

IUPAC5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C9H13N3O2S/c1-3-5(2)10-4-6-7(13)11-9(15)12-8(6)14/h4-6H,3H2,1-2H3,(H2,11,12,13,14,15)/b10-4+/t5-/m1/s1
InChIKeyBGHGXYGVFLXIGX-POVNWIDQSA-N
MW227.29 g/mol
LogP0.00
Rot. Bonds3

About 5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6944525) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6944525
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C9H13N3O2S/c1-3-5(2)10-4-6-7(13)11-9(15)12-8(6)14/h4-6H,3H2,1-2H3,(H2,11,12,13,14,15)/b10-4+/t5-/m1/s1
InChIKeyBGHGXYGVFLXIGX-POVNWIDQSA-N
XLogP0.00
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7437737
5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7596433
methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7335074
5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368213
3-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-1,3-dihydroindol-2-one
CID 7059832
(2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate
CID 7524503
2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione
CID 7358715
5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7317448
5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4612214
5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7530411
5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6434959
5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3032321

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6944525) is 5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@@H](C)/N=C/C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BGHGXYGVFLXIGX-POVNWIDQSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-3-5(2)10-4-6-7(13)11-9(15)12-8(6)14/h4-6H,3H2,1-2H3,(H2,11,12,13,14,15)/b10-4+/t5-/m1/s1.
What are the key properties of 5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 227.29 g/mol, XLogP of 0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6944525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).