5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H19N3O2S — CID 146558296

IUPAC5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(C2(C)C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C15H19N3O2S/c1-4-18(5-2)11-8-6-10(7-9-11)15(3)12(19)16-14(21)17-13(15)20/h6-9H,4-5H2,1-3H3,(H2,16,17,19,20,21)
InChIKeyDNDASDCXRPKCDX-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.32
Rot. Bonds4

About 5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 146558296) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID146558296
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(C2(C)C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C15H19N3O2S/c1-4-18(5-2)11-8-6-10(7-9-11)15(3)12(19)16-14(21)17-13(15)20/h6-9H,4-5H2,1-3H3,(H2,16,17,19,20,21)
InChIKeyDNDASDCXRPKCDX-UHFFFAOYSA-N
XLogP1.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 146558296) is 5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)c1ccc(C2(C)C(=O)NC(=S)NC2=O)cc1.
What is the InChIKey of 5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DNDASDCXRPKCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-18(5-2)11-8-6-10(7-9-11)15(3)12(19)16-14(21)17-13(15)20/h6-9H,4-5H2,1-3H3,(H2,16,17,19,20,21).
What are the key properties of 5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 305.40 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diethylamino)phenyl]-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 146558296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).