1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine

C13H17N3S — CID 64627788

IUPAC1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
SMILESCc1ccc(C(N)CSc2cnn(C)c2)cc1
InChIInChI=1S/C13H17N3S/c1-10-3-5-11(6-4-10)13(14)9-17-12-7-15-16(2)8-12/h3-8,13H,9,14H2,1-2H3
InChIKeyFXTZGXOQVOFVJG-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.52
Rot. Bonds4

About 1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine

1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine (PubChem CID 64627788) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
PubChem CID64627788
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
SMILESCc1ccc(C(N)CSc2cnn(C)c2)cc1
InChIInChI=1S/C13H17N3S/c1-10-3-5-11(6-4-10)13(14)9-17-12-7-15-16(2)8-12/h3-8,13H,9,14H2,1-2H3
InChIKeyFXTZGXOQVOFVJG-UHFFFAOYSA-N
XLogP2.52
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxyphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64625808
1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 62125918
2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 55016886
1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64628158
1-(2-ethoxyphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64628170
3-amino-4-(1-methylpyrazol-4-yl)sulfanylbutan-1-ol
CID 64900094
1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64628360
1-cyclopentyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 104755777
4-[2-(2,5-dimethylpyrrol-1-yl)ethylsulfanyl]-1-methylpyrazole
CID 112707186
2-(1-methylpyrazol-4-yl)sulfanyl-1-(oxolan-3-yl)ethanamine
CID 104755787
4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole
CID 65000653
3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine
CID 61385321

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The IUPAC name of 1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine (CID 64627788) is 1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine.
What is the SMILES notation for 1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The canonical SMILES for 1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine is Cc1ccc(C(N)CSc2cnn(C)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The InChIKey is FXTZGXOQVOFVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-3-5-11(6-4-10)13(14)9-17-12-7-15-16(2)8-12/h3-8,13H,9,14H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine has a molecular weight of 247.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine is sourced from PubChem (CID 64627788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).