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

C13H23N3S2 — CID 79965484

IUPAC1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
SMILESCCn1nc(C)cc1CC(NC)C1CSCCS1
InChIInChI=1S/C13H23N3S2/c1-4-16-11(7-10(2)15-16)8-12(14-3)13-9-17-5-6-18-13/h7,12-14H,4-6,8-9H2,1-3H3
InChIKeyBOMRUEBUDLFTOB-UHFFFAOYSA-N
MW285.48 g/mol
LogP2.19
Rot. Bonds5

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

1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine (PubChem CID 79965484) has the molecular formula C13H23N3S2 and a molecular weight of 285.48 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
PubChem CID79965484
Molecular FormulaC13H23N3S2
Molecular Weight285.48 g/mol
Exact Mass285.13
IUPAC Name1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
SMILESCCn1nc(C)cc1CC(NC)C1CSCCS1
InChIInChI=1S/C13H23N3S2/c1-4-16-11(7-10(2)15-16)8-12(14-3)13-9-17-5-6-18-13/h7,12-14H,4-6,8-9H2,1-3H3
InChIKeyBOMRUEBUDLFTOB-UHFFFAOYSA-N
XLogP2.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 52.19
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)-N-methylethanamine
CID 79965670
[2-(1,3-diethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]hydrazine
CID 105249387
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine
CID 79965769
N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965376
[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(thiolan-2-yl)ethyl]hydrazine
CID 105255301
1-(1,4-dithian-2-yl)-N-methyl-2-(2,4,6-trimethylphenyl)ethanamine
CID 79966252
N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine
CID 79963770
1-(1,4-dithian-2-yl)-N-methylpropan-1-amine
CID 79966250
1-(1,4-dithian-2-yl)-N-methyl-2-(2-methylphenyl)ethanamine
CID 79966538
2-(2,4-difluorophenyl)-1-(1,4-dithian-2-yl)-N-methylethanamine
CID 79966643
1-(1,4-dithian-2-yl)-2-(5-fluoro-2-methylphenyl)-N-methylethanamine
CID 105374162
1-(1,4-dithian-2-yl)-N-methyl-2-(1-methylindazol-3-yl)ethanamine
CID 79965394

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine?
The IUPAC name of 1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine (CID 79965484) is 1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine is CCn1nc(C)cc1CC(NC)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine?
The InChIKey is BOMRUEBUDLFTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S2/c1-4-16-11(7-10(2)15-16)8-12(14-3)13-9-17-5-6-18-13/h7,12-14H,4-6,8-9H2,1-3H3.
What are the key properties of 1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine?
1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine has a molecular weight of 285.48 g/mol, XLogP of 2.19, 5 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-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine is sourced from PubChem (CID 79965484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).