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

C12H20N4O2S — CID 7461124

IUPAC5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)CCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H20N4O2S/c1-3-16(4-2)7-5-6-13-8-9-10(17)14-12(19)15-11(9)18/h8-9H,3-7H2,1-2H3,(H2,14,15,17,18,19)/b13-8+
InChIKeyFSEOHSFKQNZGDX-MDWZMJQESA-N
MW284.38 g/mol
LogP-0.06
Rot. Bonds7

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

5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461124) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461124
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)CCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H20N4O2S/c1-3-16(4-2)7-5-6-13-8-9-10(17)14-12(19)15-11(9)18/h8-9H,3-7H2,1-2H3,(H2,14,15,17,18,19)/b13-8+
InChIKeyFSEOHSFKQNZGDX-MDWZMJQESA-N
XLogP-0.06
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461124) is 5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)CCC/N=C/C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FSEOHSFKQNZGDX-MDWZMJQESA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-16(4-2)7-5-6-13-8-9-10(17)14-12(19)15-11(9)18/h8-9H,3-7H2,1-2H3,(H2,14,15,17,18,19)/b13-8+.
What are the key properties of 5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 284.38 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).