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

C13H17N3S — CID 55016886

IUPAC2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
SMILESCc1ccc(C(CN)Sc2cnn(C)c2)cc1
InChIInChI=1S/C13H17N3S/c1-10-3-5-11(6-4-10)13(7-14)17-12-8-15-16(2)9-12/h3-6,8-9,13H,7,14H2,1-2H3
InChIKeyMQESRJWACCWHQJ-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.52
Rot. Bonds4

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

2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine (PubChem CID 55016886) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
PubChem CID55016886
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
SMILESCc1ccc(C(CN)Sc2cnn(C)c2)cc1
InChIInChI=1S/C13H17N3S/c1-10-3-5-11(6-4-10)13(7-14)17-12-8-15-16(2)9-12/h3-6,8-9,13H,7,14H2,1-2H3
InChIKeyMQESRJWACCWHQJ-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-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64627788
2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 55016371
3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine
CID 61385321
2-(4-methylphenyl)-2-pyrimidin-2-ylsulfanylethanamine
CID 55016607
3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide
CID 62780267
2-(3,4-difluorophenyl)sulfanyl-2-(4-methylphenyl)ethanamine
CID 55016654
[5-methyl-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine
CID 107931460
1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 62125918
N-(4-methylphenyl)-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 65376288
2-(1-methylpyrazol-4-yl)-2-pyrimidin-4-ylsulfanylethanamine
CID 63698333
2-(3-methoxyphenyl)sulfanyl-2-(4-methylphenyl)ethanamine
CID 55016420
2-(1-methylpyrazol-4-yl)-2-(1,3-oxazol-2-ylsulfanyl)ethanamine
CID 106921793

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The IUPAC name of 2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine (CID 55016886) is 2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine.
What is the SMILES notation for 2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The canonical SMILES for 2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine is Cc1ccc(C(CN)Sc2cnn(C)c2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The InChIKey is MQESRJWACCWHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-3-5-11(6-4-10)13(7-14)17-12-8-15-16(2)9-12/h3-6,8-9,13H,7,14H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
2-(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 2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine is sourced from PubChem (CID 55016886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).