2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline

C11H13N3S — CID 82865720

IUPAC2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
SMILESCn1ccc(CSc2ccccc2N)n1
InChIInChI=1S/C11H13N3S/c1-14-7-6-9(13-14)8-15-11-5-3-2-4-10(11)12/h2-7H,8,12H2,1H3
InChIKeyLRHKFFSVFKPSKR-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.29
Rot. Bonds3

About 2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline

2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline (PubChem CID 82865720) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
PubChem CID82865720
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
SMILESCn1ccc(CSc2ccccc2N)n1
InChIInChI=1S/C11H13N3S/c1-14-7-6-9(13-14)8-15-11-5-3-2-4-10(11)12/h2-7H,8,12H2,1H3
InChIKeyLRHKFFSVFKPSKR-UHFFFAOYSA-N
XLogP2.29
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.29
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-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline (CID 82865720) is 2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline is Cn1ccc(CSc2ccccc2N)n1.
What is the InChIKey of 2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline?
The InChIKey is LRHKFFSVFKPSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-14-7-6-9(13-14)8-15-11-5-3-2-4-10(11)12/h2-7H,8,12H2,1H3.
What are the key properties of 2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline?
2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline has a molecular weight of 219.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 82865720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).