1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine

C12H21N3O2S — CID 105025549

IUPAC1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCNC(Cc1ccn(C)n1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H21N3O2S/c1-13-11(9-10-6-7-15(2)14-10)12-5-3-4-8-18(12,16)17/h6-7,11-13H,3-5,8-9H2,1-2H3
InChIKeySHGBBXGLIOMGDB-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.52
Rot. Bonds4

About 1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine

1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 105025549) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID105025549
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCNC(Cc1ccn(C)n1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H21N3O2S/c1-13-11(9-10-6-7-15(2)14-10)12-5-3-4-8-18(12,16)17/h6-7,11-13H,3-5,8-9H2,1-2H3
InChIKeySHGBBXGLIOMGDB-UHFFFAOYSA-N
XLogP0.52
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-bicyclo[3.1.0]hexanyl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025251
1-(1,1-dioxothian-2-yl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104997133
2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 104519891
1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 82876253
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107064052
[1-cyclohexyl-2-(1-methylpyrazol-3-yl)ethyl]hydrazine
CID 105201792
1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 82877542
2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 115865007
N-methyl-1-(4-methylmorpholin-2-yl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 82877393
[1-(2,2-dimethylcyclohexyl)-2-(1-methylpyrazol-3-yl)ethyl]hydrazine
CID 107194571
1-cyclooctyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 82876973
N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 104520163

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine (CID 105025549) is 1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine is CNC(Cc1ccn(C)n1)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is SHGBBXGLIOMGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-13-11(9-10-6-7-15(2)14-10)12-5-3-4-8-18(12,16)17/h6-7,11-13H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine?
1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 271.39 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 105025549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).