1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione

C14H22N4O3S — CID 10663904

IUPAC1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione
SMILESCCC(C(C)=O)C(=O)N1C(=O)N(C)[C@]2(C)N(C)C(=S)N[C@]12C
InChIInChI=1S/C14H22N4O3S/c1-7-9(8(2)19)10(20)18-12(21)17(6)14(4)13(18,3)15-11(22)16(14)5/h9H,7H2,1-6H3,(H,15,22)/t9?,13-,14+/m1/s1
InChIKeyIBNGIASAAIWDOP-CTWBKRIHSA-N
MW326.42 g/mol
LogP0.75
Rot. Bonds3

About 1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione

1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione (PubChem CID 10663904) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione.

Molecular Properties

Compound Name1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione
PubChem CID10663904
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione
SMILESCCC(C(C)=O)C(=O)N1C(=O)N(C)[C@]2(C)N(C)C(=S)N[C@]12C
InChIInChI=1S/C14H22N4O3S/c1-7-9(8(2)19)10(20)18-12(21)17(6)14(4)13(18,3)15-11(22)16(14)5/h9H,7H2,1-6H3,(H,15,22)/t9?,13-,14+/m1/s1
InChIKeyIBNGIASAAIWDOP-CTWBKRIHSA-N
XLogP0.75
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3aR,6aS)-6-(2-ethyl-3-oxobutanoyl)-3,3a,4,6a-tetramethyl-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 10924947
3,3a,4,6a-tetramethyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-dithione
CID 10561470
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
(3aS,6aR)-3-acetyl-4-(2,2-dimethylpropanoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione
CID 10734773
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
ethanol;2-ethyl-3-oxobutanoic acid
CID 87682389
bis(2-ethyl-3-oxobutanoate);bis(propan-2-ol);zirconium(2+)
CID 87072394
dimethylphosphane;2-ethyl-3-oxobutanoic acid
CID 174298040
bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
CID 18401978
3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid
CID 46736091
3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one
CID 39855331
3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
CID 126478459

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione?
The IUPAC name of 1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione (CID 10663904) is 1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione.
What is the SMILES notation for 1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione?
The canonical SMILES for 1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione is CCC(C(C)=O)C(=O)N1C(=O)N(C)[C@]2(C)N(C)C(=S)N[C@]12C.
What is the InChIKey of 1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione?
The InChIKey is IBNGIASAAIWDOP-CTWBKRIHSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-7-9(8(2)19)10(20)18-12(21)17(6)14(4)13(18,3)15-11(22)16(14)5/h9H,7H2,1-6H3,(H,15,22)/t9?,13-,14+/m1/s1.
What are the key properties of 1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione?
1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione has a molecular weight of 326.42 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-3,3a,4,6a-tetramethyl-5-oxo-2-sulfanylidene-1H-imidazo[4,5-d]imidazol-6-yl]-2-ethylbutane-1,3-dione is sourced from PubChem (CID 10663904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).