5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H21N3O3S — CID 3033752

IUPAC5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(N2C(=O)C(CCN(C)C)C(=O)NC2=S)cc1
InChIInChI=1S/C16H21N3O3S/c1-4-22-12-7-5-11(6-8-12)19-15(21)13(9-10-18(2)3)14(20)17-16(19)23/h5-8,13H,4,9-10H2,1-3H3,(H,17,20,23)
InChIKeyQHCXQHKAWSHBOK-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.40
Rot. Bonds6

About 5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3033752) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3033752
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(N2C(=O)C(CCN(C)C)C(=O)NC2=S)cc1
InChIInChI=1S/C16H21N3O3S/c1-4-22-12-7-5-11(6-8-12)19-15(21)13(9-10-18(2)3)14(20)17-16(19)23/h5-8,13H,4,9-10H2,1-3H3,(H,17,20,23)
InChIKeyQHCXQHKAWSHBOK-UHFFFAOYSA-N
XLogP1.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3033752) is 5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc(N2C(=O)C(CCN(C)C)C(=O)NC2=S)cc1.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QHCXQHKAWSHBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-4-22-12-7-5-11(6-8-12)19-15(21)13(9-10-18(2)3)14(20)17-16(19)23/h5-8,13H,4,9-10H2,1-3H3,(H,17,20,23).
What are the key properties of 5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 335.43 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3033752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).