1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine

C12H21N3S2 — CID 79973099

IUPAC1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
SMILESCCc1cc(CC(N)C2CSCCS2)n(C)n1
InChIInChI=1S/C12H21N3S2/c1-3-9-6-10(15(2)14-9)7-11(13)12-8-16-4-5-17-12/h6,11-12H,3-5,7-8,13H2,1-2H3
InChIKeyIVHUYPLAZDOLHC-UHFFFAOYSA-N
MW271.45 g/mol
LogP1.70
Rot. Bonds4

About 1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine

1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine (PubChem CID 79973099) has the molecular formula C12H21N3S2 and a molecular weight of 271.45 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
PubChem CID79973099
Molecular FormulaC12H21N3S2
Molecular Weight271.45 g/mol
Exact Mass271.12
IUPAC Name1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
SMILESCCc1cc(CC(N)C2CSCCS2)n(C)n1
InChIInChI=1S/C12H21N3S2/c1-3-9-6-10(15(2)14-9)7-11(13)12-8-16-4-5-17-12/h6,11-12H,3-5,7-8,13H2,1-2H3
InChIKeyIVHUYPLAZDOLHC-UHFFFAOYSA-N
XLogP1.70
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-diethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]hydrazine
CID 105249387
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 104999178
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethanamine
CID 79972319
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 105160076
2-(1,3-diethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine
CID 79965670
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(5-methyloxolan-3-yl)ethanamine
CID 104999342
N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)-1-(thian-2-yl)ethanamine
CID 80627164
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 106601395
N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965376
N-[2-(3-ethyl-1-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627877
1-(3-ethyl-1-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-amine
CID 115649859
2-(2,5-dimethylpyrazol-3-yl)-1-(thiolan-3-yl)ethanamine
CID 105158662

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
The IUPAC name of 1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine (CID 79973099) is 1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine is CCc1cc(CC(N)C2CSCCS2)n(C)n1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
The InChIKey is IVHUYPLAZDOLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-3-9-6-10(15(2)14-9)7-11(13)12-8-16-4-5-17-12/h6,11-12H,3-5,7-8,13H2,1-2H3.
What are the key properties of 1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine has a molecular weight of 271.45 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine is sourced from PubChem (CID 79973099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).