5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H20N2O2S2 — CID 3032307

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IUPAC5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyKEMCRVSPPRNENL-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.69
Rot. Bonds6

About 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3032307) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3032307
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyKEMCRVSPPRNENL-UHFFFAOYSA-N
XLogP1.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

Thiopental
CID 3000715
5-Ethyldihydro-5-(1-Methylpropyl)-2-Thioxo-4,6(1H,5H)-Pyrimidinedione
CID 3032373
5-Ethyldihydro-5-(3-methylbutyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione
CID 3034147
5-Ethyl-5-(1-ethylpropyl)-2-thiobarbituric acid
CID 3033726
5-Ethyl-5-[(2r)-Pentan-2-Yl]-2-Thioxodihydropyrimidine-4,6(1h,5h)-Dione
CID 3033017
5-Butyl-5-ethyl-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione
CID 3033304
5-Ethyl-5-(heptan-2-yl)-4,6-dihydroxypyrimidine-2(5H)-thione
CID 3033383
Methitural sodium
CID 23674496
Thiotetrabarbital
CID 3083570
5-(2-Methylpropyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4645832
Trapanal
CID 12832575
Barbituric acid, 5-ethyl-5-(1-methylpentyl)-2-thio-
CID 3033384

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3032307) is 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KEMCRVSPPRNENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17).
What are the key properties of 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 288.44 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3032307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).