1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate

C12H22N2O3S — CID 142205447

IUPAC1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate
SMILESC=C1C(=O)N(CC)C(=S)N(CC)C1=O.CCC.O
InChIInChI=1S/C9H12N2O2S.C3H8.H2O/c1-4-10-7(12)6(3)8(13)11(5-2)9(10)14;1-3-2;/h3-5H2,1-2H3;3H2,1-2H3;1H2
InChIKeyMPUMUCMSXAJBTI-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.13
Rot. Bonds2

About 1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate

1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate (PubChem CID 142205447) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate.

Molecular Properties

Compound Name1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate
PubChem CID142205447
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate
SMILESC=C1C(=O)N(CC)C(=S)N(CC)C1=O.CCC.O
InChIInChI=1S/C9H12N2O2S.C3H8.H2O/c1-4-10-7(12)6(3)8(13)11(5-2)9(10)14;1-3-2;/h3-5H2,1-2H3;3H2,1-2H3;1H2
InChIKeyMPUMUCMSXAJBTI-UHFFFAOYSA-N
XLogP1.13
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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

1-ethyl-5-methylidene-3-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 89195186
1,3-diethyl-5-prop-2-enylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15799910
3-ethyl-4-methylidene-2-sulfanylidene-1,3-thiazolidin-5-one
CID 23558212
1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59065440
3-ethyl-5-methylideneimidazolidine-2,4-dione
CID 20515710
(5Z)-1,3-diethyl-5-(3-methyl-1,3-oxazolidin-2-ylidene)-2-sulfanylideneimidazolidin-4-one
CID 59955907
5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one
CID 166645867
1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione
CID 86042551
3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 5001929
1,3-diethyl-5,5-dimethyl-2-methylidene-1,3-diazinane-4,6-dione
CID 54136300
1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
CID 73187613
1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 78092278

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate?
The IUPAC name of 1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate (CID 142205447) is 1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate.
What is the SMILES notation for 1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate?
The canonical SMILES for 1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate is C=C1C(=O)N(CC)C(=S)N(CC)C1=O.CCC.O.
What is the InChIKey of 1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate?
The InChIKey is MPUMUCMSXAJBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S.C3H8.H2O/c1-4-10-7(12)6(3)8(13)11(5-2)9(10)14;1-3-2;/h3-5H2,1-2H3;3H2,1-2H3;1H2.
What are the key properties of 1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate?
1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate has a molecular weight of 274.39 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;propane;hydrate is sourced from PubChem (CID 142205447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).