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

C12H20N4O2S — CID 7367087

IUPAC(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)[C@H](/C=N/CCCN(C)C)C(=O)NC1=S
InChIInChI=1S/C12H20N4O2S/c1-4-16-11(18)9(10(17)14-12(16)19)8-13-6-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H,14,17,19)/b13-8+/t9-/m1/s1
InChIKeyCOXFBZZUAHIFGR-TVNQGELYSA-N
MW284.38 g/mol
LogP-0.11
Rot. Bonds6

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

(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7367087) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7367087
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)[C@H](/C=N/CCCN(C)C)C(=O)NC1=S
InChIInChI=1S/C12H20N4O2S/c1-4-16-11(18)9(10(17)14-12(16)19)8-13-6-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H,14,17,19)/b13-8+/t9-/m1/s1
InChIKeyCOXFBZZUAHIFGR-TVNQGELYSA-N
XLogP-0.11
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
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'}

Analyze (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7367087) is (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)[C@H](/C=N/CCCN(C)C)C(=O)NC1=S.
What is the InChIKey of (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is COXFBZZUAHIFGR-TVNQGELYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-4-16-11(18)9(10(17)14-12(16)19)8-13-6-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H,14,17,19)/b13-8+/t9-/m1/s1.
What are the key properties of (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 284.38 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7367087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).