2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline

C12H15N3S — CID 79148371

IUPAC2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline
SMILESCc1cc(SCCn2cccn2)ccc1N
InChIInChI=1S/C12H15N3S/c1-10-9-11(3-4-12(10)13)16-8-7-15-6-2-5-14-15/h2-6,9H,7-8,13H2,1H3
InChIKeyWLAPIPHUJIEWQD-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.57
Rot. Bonds4

About 2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline

2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline (PubChem CID 79148371) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline.

Molecular Properties

Compound Name2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline
PubChem CID79148371
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline
SMILESCc1cc(SCCn2cccn2)ccc1N
InChIInChI=1S/C12H15N3S/c1-10-9-11(3-4-12(10)13)16-8-7-15-6-2-5-14-15/h2-6,9H,7-8,13H2,1H3
InChIKeyWLAPIPHUJIEWQD-UHFFFAOYSA-N
XLogP2.57
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-pyrazol-1-ylethylsulfanyl)aniline
CID 61491879
2-(2-pyrazol-1-ylethylsulfanyl)aniline
CID 61491837
2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
CID 79148741
2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81182267
2-methyl-4-(2-morpholin-4-ylethylsulfanyl)aniline
CID 79148751
2-methyl-4-[2-(methylamino)ethylsulfanyl]aniline
CID 79148202
2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline
CID 43436429
3-(4-amino-3-methylphenyl)sulfanylpropanenitrile
CID 79148462
2-methyl-4-(3-phenylpropylsulfanyl)aniline
CID 79148456
2-methyl-4-pent-3-ynylsulfanylaniline
CID 104808101
N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-pyrazol-1-ylethanamine
CID 118794345
3-(4-amino-3-methylphenyl)sulfanyl-N-ethylpropanamide
CID 79148198

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline?
The IUPAC name of 2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline (CID 79148371) is 2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline.
What is the SMILES notation for 2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline?
The canonical SMILES for 2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline is Cc1cc(SCCn2cccn2)ccc1N.
What is the InChIKey of 2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline?
The InChIKey is WLAPIPHUJIEWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-10-9-11(3-4-12(10)13)16-8-7-15-6-2-5-14-15/h2-6,9H,7-8,13H2,1H3.
What are the key properties of 2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline?
2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline has a molecular weight of 233.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline is sourced from PubChem (CID 79148371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).