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

C12H18N2O2S — CID 5381891

IUPAC1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC/C=C/C1(CCC)C(=O)NC(=S)N(CC)C1=O
InChIInChI=1S/C12H18N2O2S/c1-4-7-12(8-5-2)9(15)13-11(17)14(6-3)10(12)16/h4,7H,5-6,8H2,1-3H3,(H,13,15,17)/b7-4+
InChIKeyCQAYMBDERXDOLQ-QPJJXVBHSA-N
MW254.35 g/mol
LogP1.61
Rot. Bonds4

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

1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5381891) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5381891
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC/C=C/C1(CCC)C(=O)NC(=S)N(CC)C1=O
InChIInChI=1S/C12H18N2O2S/c1-4-7-12(8-5-2)9(15)13-11(17)14(6-3)10(12)16/h4,7H,5-6,8H2,1-3H3,(H,13,15,17)/b7-4+
InChIKeyCQAYMBDERXDOLQ-QPJJXVBHSA-N
XLogP1.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
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 1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5381891) is 1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C/C=C/C1(CCC)C(=O)NC(=S)N(CC)C1=O.
What is the InChIKey of 1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CQAYMBDERXDOLQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-7-12(8-5-2)9(15)13-11(17)14(6-3)10(12)16/h4,7H,5-6,8H2,1-3H3,(H,13,15,17)/b7-4+.
What are the key properties of 1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 254.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5381891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).