1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine

C14H25N3S2 — CID 103346014

IUPAC1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
SMILESCCn1cc(CC(NC)C2CSC(C)C(C)S2)cn1
InChIInChI=1S/C14H25N3S2/c1-5-17-8-12(7-16-17)6-13(15-4)14-9-18-10(2)11(3)19-14/h7-8,10-11,13-15H,5-6,9H2,1-4H3
InChIKeyVPGIXIQBLGYITD-UHFFFAOYSA-N
MW299.51 g/mol
LogP2.66
Rot. Bonds5

About 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine

1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine (PubChem CID 103346014) has the molecular formula C14H25N3S2 and a molecular weight of 299.51 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
PubChem CID103346014
Molecular FormulaC14H25N3S2
Molecular Weight299.51 g/mol
Exact Mass299.15
IUPAC Name1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
SMILESCCn1cc(CC(NC)C2CSC(C)C(C)S2)cn1
InChIInChI=1S/C14H25N3S2/c1-5-17-8-12(7-16-17)6-13(15-4)14-9-18-10(2)11(3)19-14/h7-8,10-11,13-15H,5-6,9H2,1-4H3
InChIKeyVPGIXIQBLGYITD-UHFFFAOYSA-N
XLogP2.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclooctyl-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 80603195
1-(2,2-dimethylcyclopropyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 107004226
2-(1-ethylpyrazol-4-yl)-N-methyl-1-(oxan-4-yl)ethanamine
CID 65334757
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 103345824
2-cyclopropyl-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 103345724
[2-(1-ethylpyrazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethyl]hydrazine
CID 105291456
2-(1-ethylpyrazol-4-yl)-1-(2-methylcyclopropyl)ethanol
CID 65420821
N-ethyl-2-(1-ethylpyrazol-4-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine
CID 115998211
1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103345602
2-(1-ethylpyrazol-4-yl)-N-methyl-1-(1-methylcyclopentyl)ethanamine
CID 115822926
2-(1-ethylpyrazol-4-yl)-N-methyl-1-(4-propylthiadiazol-5-yl)ethanamine
CID 105114391
2-(1-ethylpyrazol-4-yl)-N-methyl-1-thiophen-2-ylethanamine
CID 62127681

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine?
The IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine (CID 103346014) is 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine.
What is the SMILES notation for 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine?
The canonical SMILES for 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine is CCn1cc(CC(NC)C2CSC(C)C(C)S2)cn1.
What is the InChIKey of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine?
The InChIKey is VPGIXIQBLGYITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S2/c1-5-17-8-12(7-16-17)6-13(15-4)14-9-18-10(2)11(3)19-14/h7-8,10-11,13-15H,5-6,9H2,1-4H3.
What are the key properties of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine?
1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine has a molecular weight of 299.51 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine is sourced from PubChem (CID 103346014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).