5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C10H14N2O2S — CID 3032288

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IUPAC5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=C(C)CC1(CC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C10H14N2O2S/c1-4-10(5-6(2)3)7(13)11-9(15)12-8(10)14/h2,4-5H2,1,3H3,(H2,11,12,13,14,15)
InChIKeyXMQICEWOKPEQRG-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.88
Rot. Bonds3

About 5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3032288) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3032288
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=C(C)CC1(CC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C10H14N2O2S/c1-4-10(5-6(2)3)7(13)11-9(15)12-8(10)14/h2,4-5H2,1,3H3,(H2,11,12,13,14,15)
InChIKeyXMQICEWOKPEQRG-UHFFFAOYSA-N
XLogP0.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thiamylal
CID 3032285
Dihydro-5-(2-methylpropyl)-5-(2-propen-1-yl)-2-thioxo-4,6(1H,5H)-pyrimidinedione
CID 3032321
2,4-Diazaspiro(5.5)undec-8-ene-1,3,5-trione, 11-methyl-3-thioxo-
CID 3034590
4,6 (1H, 5H)-Pyrimidinedione, dihydro-5-(1-methyl-1-propenyl)-5-propyl-2-thioxo-
CID 3033342
2-Triobarbituric acid, 5-allyl-5-ethyl-
CID 3409334
4,6-(1H,5H)-Pyrimidinedione, dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-, monosodium salt
CID 91980486
5-(Cyclohex-1-en-1-yl)-5-ethyl-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione
CID 3033466
Barbituric acid, 5-butyl-5-isopropenyl-
CID 49189
Barbituric acid, 5-isopropenyl-5-propyl-
CID 49307
Barbituric acid, 5-(1-methyl-1-propenyl)-5-propyl-2-thio-
CID 5381672
Dihydro-5-(1-methylpropyl)-5-(2-propen-1-yl)-2-thioxo-4,6(1H,5H)-pyrimidinedione
CID 3032420
Barbituric acid, 5,5-diallyl-2-thio-
CID 3033306

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3032288) is 5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is C=C(C)CC1(CC)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XMQICEWOKPEQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-4-10(5-6(2)3)7(13)11-9(15)12-8(10)14/h2,4-5H2,1,3H3,(H2,11,12,13,14,15).
What are the key properties of 5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 226.30 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3032288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).