2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline

C13H17N3S — CID 79147512

IUPAC2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline
SMILESCc1cc(CSc2cccc(C)c2N)n(C)n1
InChIInChI=1S/C13H17N3S/c1-9-5-4-6-12(13(9)14)17-8-11-7-10(2)15-16(11)3/h4-7H,8,14H2,1-3H3
InChIKeyIODNYSKCDGQECZ-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.91
Rot. Bonds3

About 2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline

2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline (PubChem CID 79147512) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline
PubChem CID79147512
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline
SMILESCc1cc(CSc2cccc(C)c2N)n(C)n1
InChIInChI=1S/C13H17N3S/c1-9-5-4-6-12(13(9)14)17-8-11-7-10(2)15-16(11)3/h4-7H,8,14H2,1-3H3
InChIKeyIODNYSKCDGQECZ-UHFFFAOYSA-N
XLogP2.91
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline (CID 79147512) is 2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline is Cc1cc(CSc2cccc(C)c2N)n(C)n1.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline?
The InChIKey is IODNYSKCDGQECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9-5-4-6-12(13(9)14)17-8-11-7-10(2)15-16(11)3/h4-7H,8,14H2,1-3H3.
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline?
2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline has a molecular weight of 247.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline is sourced from PubChem (CID 79147512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).