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

C14H22N4O2S — CID 7461068

IUPAC1-cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)CC/N=C/C1C(=O)NC(=S)N(C2CC2)C1=O
InChIInChI=1S/C14H22N4O2S/c1-3-17(4-2)8-7-15-9-11-12(19)16-14(21)18(13(11)20)10-5-6-10/h9-11H,3-8H2,1-2H3,(H,16,19,21)/b15-9+
InChIKeyNBZAIKZCKSUIEK-OQLLNIDSSA-N
MW310.42 g/mol
LogP0.42
Rot. Bonds7

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

1-cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461068) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461068
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name1-cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)CC/N=C/C1C(=O)NC(=S)N(C2CC2)C1=O
InChIInChI=1S/C14H22N4O2S/c1-3-17(4-2)8-7-15-9-11-12(19)16-14(21)18(13(11)20)10-5-6-10/h9-11H,3-8H2,1-2H3,(H,16,19,21)/b15-9+
InChIKeyNBZAIKZCKSUIEK-OQLLNIDSSA-N
XLogP0.42
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461068) is 1-cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)CC/N=C/C1C(=O)NC(=S)N(C2CC2)C1=O.
What is the InChIKey of 1-cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NBZAIKZCKSUIEK-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-3-17(4-2)8-7-15-9-11-12(19)16-14(21)18(13(11)20)10-5-6-10/h9-11H,3-8H2,1-2H3,(H,16,19,21)/b15-9+.
What are the key properties of 1-cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 310.42 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).