4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline

C13H17N3S — CID 103003186

IUPAC4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
SMILESCc1ccc(N)cc1SCCc1ccnn1C
InChIInChI=1S/C13H17N3S/c1-10-3-4-11(14)9-13(10)17-8-6-12-5-7-15-16(12)2/h3-5,7,9H,6,8,14H2,1-2H3
InChIKeyRMWPJTOIQQXHDE-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.65
Rot. Bonds4

About 4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline

4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline (PubChem CID 103003186) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
PubChem CID103003186
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
SMILESCc1ccc(N)cc1SCCc1ccnn1C
InChIInChI=1S/C13H17N3S/c1-10-3-4-11(14)9-13(10)17-8-6-12-5-7-15-16(12)2/h3-5,7,9H,6,8,14H2,1-2H3
InChIKeyRMWPJTOIQQXHDE-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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

5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
CID 103003142
5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
CID 103003123
2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine
CID 103013697
4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79141423
1-(3,4-dimethylphenyl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103031043
1-(3,5-dimethylphenyl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030528
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline
CID 79140599
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702
3,5-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000710
4-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]phenol
CID 103013437
3-amino-4-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 103004037
5-amino-2-[2-(2-methylpyrazol-3-yl)ethylamino]benzenesulfonamide
CID 103004471

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline?
The IUPAC name of 4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline (CID 103003186) is 4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline?
The canonical SMILES for 4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline is Cc1ccc(N)cc1SCCc1ccnn1C.
What is the InChIKey of 4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline?
The InChIKey is RMWPJTOIQQXHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-3-4-11(14)9-13(10)17-8-6-12-5-7-15-16(12)2/h3-5,7,9H,6,8,14H2,1-2H3.
What are the key properties of 4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline?
4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline has a molecular weight of 247.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline is sourced from PubChem (CID 103003186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).