4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine

C12H22N6O2S — CID 80775094

IUPAC4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(N)nc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H22N6O2S/c1-4-18(5-2)12-15-10(13)14-11(16-12)17(3)9-6-7-21(19,20)8-9/h9H,4-8H2,1-3H3,(H2,13,14,15,16)
InChIKeyWNUFAUKWMPFYLO-UHFFFAOYSA-N
MW314.42 g/mol
LogP-0.08
Rot. Bonds5

About 4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine

4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 80775094) has the molecular formula C12H22N6O2S and a molecular weight of 314.42 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine
PubChem CID80775094
Molecular FormulaC12H22N6O2S
Molecular Weight314.42 g/mol
Exact Mass314.15
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(N)nc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H22N6O2S/c1-4-18(5-2)12-15-10(13)14-11(16-12)17(3)9-6-7-21(19,20)8-9/h9H,4-8H2,1-3H3,(H2,13,14,15,16)
InChIKeyWNUFAUKWMPFYLO-UHFFFAOYSA-N
XLogP-0.08
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine 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 4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine (CID 80775094) is 4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1nc(N)nc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is WNUFAUKWMPFYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O2S/c1-4-18(5-2)12-15-10(13)14-11(16-12)17(3)9-6-7-21(19,20)8-9/h9H,4-8H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine?
4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 314.42 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 80775094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).