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

C11H16N2O2S — CID 6434959

IUPAC5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC/C=C/C1(C(C)C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H16N2O2S/c1-4-5-6-11(7(2)3)8(14)12-10(16)13-9(11)15/h5-7H,4H2,1-3H3,(H2,12,13,14,15,16)/b6-5+
InChIKeyHIRYZHGREXJILH-AATRIKPKSA-N
MW240.33 g/mol
LogP1.13
Rot. Bonds3

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

5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6434959) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6434959
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC/C=C/C1(C(C)C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H16N2O2S/c1-4-5-6-11(7(2)3)8(14)12-10(16)13-9(11)15/h5-7H,4H2,1-3H3,(H2,12,13,14,15,16)/b6-5+
InChIKeyHIRYZHGREXJILH-AATRIKPKSA-N
XLogP1.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6434959) is 5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is CC/C=C/C1(C(C)C)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HIRYZHGREXJILH-AATRIKPKSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-4-5-6-11(7(2)3)8(14)12-10(16)13-9(11)15/h5-7H,4H2,1-3H3,(H2,12,13,14,15,16)/b6-5+.
What are the key properties of 5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 240.33 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6434959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).