N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine

C13H21N3O3S — CID 105032023

IUPACN-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine
SMILESCCNC(c1nccnc1OC)C1CCCCS1(=O)=O
InChIInChI=1S/C13H21N3O3S/c1-3-14-11(10-6-4-5-9-20(10,17)18)12-13(19-2)16-8-7-15-12/h7-8,10-11,14H,3-6,9H2,1-2H3
InChIKeyIDXUUAGNBWDGIP-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.10
Rot. Bonds5

About N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine

N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine (PubChem CID 105032023) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine
PubChem CID105032023
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine
SMILESCCNC(c1nccnc1OC)C1CCCCS1(=O)=O
InChIInChI=1S/C13H21N3O3S/c1-3-14-11(10-6-4-5-9-20(10,17)18)12-13(19-2)16-8-7-15-12/h7-8,10-11,14H,3-6,9H2,1-2H3
InChIKeyIDXUUAGNBWDGIP-UHFFFAOYSA-N
XLogP1.10
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine
CID 115792931
N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine
CID 115858962
N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine
CID 104518589
N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518557
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104545953
N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518569
N-[cyclohexyl-(3-methoxypyrazin-2-yl)methyl]propan-1-amine
CID 104515379
3-cyclopentyl-N-ethyl-1-(3-methoxypyrazin-2-yl)propan-1-amine
CID 105032011
N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518620
N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104519062
N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105047228
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002052

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine?
The IUPAC name of N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine (CID 105032023) is N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine is CCNC(c1nccnc1OC)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine?
The InChIKey is IDXUUAGNBWDGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-3-14-11(10-6-4-5-9-20(10,17)18)12-13(19-2)16-8-7-15-12/h7-8,10-11,14H,3-6,9H2,1-2H3.
What are the key properties of N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine?
N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine has a molecular weight of 299.40 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine is sourced from PubChem (CID 105032023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).