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

C16H23N3S — CID 64628360

IUPAC1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
SMILESCCNC(CSc1cnn(C)c1)c1ccc(C)cc1C
InChIInChI=1S/C16H23N3S/c1-5-17-16(11-20-14-9-18-19(4)10-14)15-7-6-12(2)8-13(15)3/h6-10,16-17H,5,11H2,1-4H3
InChIKeyZFHLKDWNDKKCTJ-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.48
Rot. Bonds6

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

1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine (PubChem CID 64628360) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
PubChem CID64628360
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
SMILESCCNC(CSc1cnn(C)c1)c1ccc(C)cc1C
InChIInChI=1S/C16H23N3S/c1-5-17-16(11-20-14-9-18-19(4)10-14)15-7-6-12(2)8-13(15)3/h6-10,16-17H,5,11H2,1-4H3
InChIKeyZFHLKDWNDKKCTJ-UHFFFAOYSA-N
XLogP3.48
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64628158
1-(2,4-dimethylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine
CID 64627094
1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64627788
1-(2,4-dimethylphenyl)-N-ethyl-2-propylsulfanylethanamine
CID 64614075
1-(2,4-dimethylphenyl)-N-ethyl-2-(oxan-4-ylsulfanyl)ethanamine
CID 64627355
N-[1-(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethyl]propan-1-amine
CID 64621771
1-(2,5-dimethylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine
CID 64627095
N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine
CID 64628363
1-(2,4-dimethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanone
CID 61385062
N-ethyl-1-(4-methylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 66065206
N-ethyl-1-(4-fluoro-2-methylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103011734
1-(2,4-dimethylphenyl)-N,3-diethylpentan-1-amine
CID 105028376

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The IUPAC name of 1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine (CID 64628360) is 1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine is CCNC(CSc1cnn(C)c1)c1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The InChIKey is ZFHLKDWNDKKCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-5-17-16(11-20-14-9-18-19(4)10-14)15-7-6-12(2)8-13(15)3/h6-10,16-17H,5,11H2,1-4H3.
What are the key properties of 1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine has a molecular weight of 289.45 g/mol, XLogP of 3.48, 6 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-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine is sourced from PubChem (CID 64628360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).