1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine

C15H21N3S — CID 64628158

IUPAC1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
SMILESCNC(CSc1cnn(C)c1)c1ccc(C)cc1C
InChIInChI=1S/C15H21N3S/c1-11-5-6-14(12(2)7-11)15(16-3)10-19-13-8-17-18(4)9-13/h5-9,15-16H,10H2,1-4H3
InChIKeyARNDEUOPXPGJKU-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.09
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine

1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine (PubChem CID 64628158) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
PubChem CID64628158
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
SMILESCNC(CSc1cnn(C)c1)c1ccc(C)cc1C
InChIInChI=1S/C15H21N3S/c1-11-5-6-14(12(2)7-11)15(16-3)10-19-13-8-17-18(4)9-13/h5-9,15-16H,10H2,1-4H3
InChIKeyARNDEUOPXPGJKU-UHFFFAOYSA-N
XLogP3.09
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64628360
N-methyl-2-(3-methylphenyl)sulfanyl-1-(1-methylpyrazol-4-yl)ethanamine
CID 66088931
1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64627788
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)-N-methylethanamine
CID 106928061
1-(2,4-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methylethanamine
CID 102926366
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)-N-methylethanamine
CID 64650510
N-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine
CID 65142083
1-(2,4-dimethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanone
CID 61385062
1-cyclopentyl-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 104755786
1-(2,5-dimethylphenyl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 64625685
[2-(3-methylphenyl)sulfanyl-1-(1-methylpyrazol-4-yl)ethyl]hydrazine
CID 105237107
4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole
CID 112707186

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The IUPAC name of 1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine (CID 64628158) is 1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine is CNC(CSc1cnn(C)c1)c1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The InChIKey is ARNDEUOPXPGJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11-5-6-14(12(2)7-11)15(16-3)10-19-13-8-17-18(4)9-13/h5-9,15-16H,10H2,1-4H3.
What are the key properties of 1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine has a molecular weight of 275.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine is sourced from PubChem (CID 64628158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).