5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C10H14N2O2S — CID 5475153

IUPAC5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC/C=C/CC1(CC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C10H14N2O2S/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3,5H,4,6H2,1-2H3,(H2,11,12,13,14,15)/b5-3+
InChIKeyQCXQHOFJDTZLMI-HWKANZROSA-N
MW226.30 g/mol
LogP0.88
Rot. Bonds3

About 5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5475153) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5475153
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC/C=C/CC1(CC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C10H14N2O2S/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3,5H,4,6H2,1-2H3,(H2,11,12,13,14,15)/b5-3+
InChIKeyQCXQHOFJDTZLMI-HWKANZROSA-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

5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4009292
sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride
CID 173031111
5-ethyl-5-pentyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033572
4-but-2-enyl-4-prop-2-enylpyrazolidine-3,5-dione
CID 67259370
5,5-dipropyl-2,6-bis(sulfanylidene)-1,3-diazinan-4-one
CID 71675967
5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione
CID 3032767
5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3032321
4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione
CID 67260413
CID 131882586
CID 131882586
5,5-diethyl-1,3-diazinane-2,4,6-trithione
CID 30106148
5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033380
5,5-diethyl-1,3-diazinane-2,4,6-trione;hydrochloride
CID 22163315

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5475153) is 5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-but-2-enyl]-5-ethyl-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-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QCXQHOFJDTZLMI-HWKANZROSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3,5H,4,6H2,1-2H3,(H2,11,12,13,14,15)/b5-3+.
What are the key properties of 5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-but-2-enyl]-5-ethyl-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-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5475153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).