N-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine

C12H19N3O2S — CID 39826449

IUPACN-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine
SMILESCc1cnc(C)c(NCC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C12H19N3O2S/c1-9-7-13-10(2)12(15-9)14-8-11-3-5-18(16,17)6-4-11/h7,11H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyZYAHLKMYORTBHL-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.33
Rot. Bonds3

About N-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine

N-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine (PubChem CID 39826449) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine
PubChem CID39826449
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine
SMILESCc1cnc(C)c(NCC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C12H19N3O2S/c1-9-7-13-10(2)12(15-9)14-8-11-3-5-18(16,17)6-4-11/h7,11H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyZYAHLKMYORTBHL-UHFFFAOYSA-N
XLogP1.33
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine (CID 39826449) is N-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine is Cc1cnc(C)c(NCC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine?
The InChIKey is ZYAHLKMYORTBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9-7-13-10(2)12(15-9)14-8-11-3-5-18(16,17)6-4-11/h7,11H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine?
N-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine has a molecular weight of 269.37 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-3,6-dimethylpyrazin-2-amine is sourced from PubChem (CID 39826449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).