5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H20N2O2S — CID 3033373

IUPAC5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC1(CCC(C)C)C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C12H20N2O2S/c1-5-12(7-6-8(2)3)9(15)13-11(17)14(4)10(12)16/h8H,5-7H2,1-4H3,(H,13,15,17)
InChIKeyXKLYOUATXDCMTL-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.69
Rot. Bonds4

About 5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3033373) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3033373
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC1(CCC(C)C)C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C12H20N2O2S/c1-5-12(7-6-8(2)3)9(15)13-11(17)14(4)10(12)16/h8H,5-7H2,1-4H3,(H,13,15,17)
InChIKeyXKLYOUATXDCMTL-UHFFFAOYSA-N
XLogP1.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.69
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'}

Analyze 5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thiopental
CID 3000715
Barbituric acid,5(1mebu)-5-ET-1-ME
CID 42472
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-Butyl-5-ethyl-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione
CID 3033304
Barbituric acid, 1,5-dimethyl-5-(1-methylbutyl)-
CID 48457
5-Ethyl-5-(1-ethylpropyl)-2-thiobarbituric acid
CID 3033726
Trapanal
CID 12832575
5-Ethyl-5-[(2r)-Pentan-2-Yl]-2-Thioxodihydropyrimidine-4,6(1h,5h)-Dione
CID 3033017
5-Butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4016437
2,4(1H,3H)-Pyrimidinedione, 5-butyl-5-ethyldihydro-6-thioxo-
CID 3064851
2,4-Diazaspiro(5.5)undecane-1,5-dione, 3-thioxo-
CID 3032275

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3033373) is 5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCC1(CCC(C)C)C(=O)NC(=S)N(C)C1=O.
What is the InChIKey of 5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XKLYOUATXDCMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-5-12(7-6-8(2)3)9(15)13-11(17)14(4)10(12)16/h8H,5-7H2,1-4H3,(H,13,15,17).
What are the key properties of 5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 256.37 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3033373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).