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

C12H22N6O2S — CID 81042433

IUPAC4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(N)nc(NCC2CCCS2(=O)=O)n1
InChIInChI=1S/C12H22N6O2S/c1-3-18(4-2)12-16-10(13)15-11(17-12)14-8-9-6-5-7-21(9,19)20/h9H,3-8H2,1-2H3,(H3,13,14,15,16,17)
InChIKeyYITNUKDCGUWFJH-UHFFFAOYSA-N
MW314.42 g/mol
LogP0.29
Rot. Bonds6

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

4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 81042433) has the molecular formula C12H22N6O2S and a molecular weight of 314.42 g/mol. Its IUPAC name is 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
PubChem CID81042433
Molecular FormulaC12H22N6O2S
Molecular Weight314.42 g/mol
Exact Mass314.15
IUPAC Name4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(N)nc(NCC2CCCS2(=O)=O)n1
InChIInChI=1S/C12H22N6O2S/c1-3-18(4-2)12-16-10(13)15-11(17-12)14-8-9-6-5-7-21(9,19)20/h9H,3-8H2,1-2H3,(H3,13,14,15,16,17)
InChIKeyYITNUKDCGUWFJH-UHFFFAOYSA-N
XLogP0.29
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 81047209
2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 81042418
6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 81047139
2-N,2-N-diethyl-4-N-propyl-1,3,5-triazine-2,4,6-triamine
CID 80765267
4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine
CID 81046481
4-N-(2,3-dimethylcyclohexyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 80772477
4-N-[2-(dimethylamino)ethyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 80769996
4-N-(2,3-dimethylcyclopentyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 80841384
2-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonamide
CID 80788682
N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 115975281
2-N,2-N-diethyl-4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3,5-triazine-2,4,6-triamine
CID 80785173
2-N,2-N-diethyl-4-N-(2-methylbutyl)-1,3,5-triazine-2,4,6-triamine
CID 80833177

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine (CID 81042433) is 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1nc(N)nc(NCC2CCCS2(=O)=O)n1.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is YITNUKDCGUWFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O2S/c1-3-18(4-2)12-16-10(13)15-11(17-12)14-8-9-6-5-7-21(9,19)20/h9H,3-8H2,1-2H3,(H3,13,14,15,16,17).
What are the key properties of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 314.42 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 81042433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).