2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline

C12H15N3S — CID 61384653

IUPAC2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline
SMILESCc1c(N)cccc1CSc1cnn(C)c1
InChIInChI=1S/C12H15N3S/c1-9-10(4-3-5-12(9)13)8-16-11-6-14-15(2)7-11/h3-7H,8,13H2,1-2H3
InChIKeyDVWRLOROUSNSJT-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.60
Rot. Bonds3

About 2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline

2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline (PubChem CID 61384653) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline
PubChem CID61384653
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline
SMILESCc1c(N)cccc1CSc1cnn(C)c1
InChIInChI=1S/C12H15N3S/c1-9-10(4-3-5-12(9)13)8-16-11-6-14-15(2)7-11/h3-7H,8,13H2,1-2H3
InChIKeyDVWRLOROUSNSJT-UHFFFAOYSA-N
XLogP2.60
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.60
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-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline?
The IUPAC name of 2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline (CID 61384653) is 2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline?
The canonical SMILES for 2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline is Cc1c(N)cccc1CSc1cnn(C)c1.
What is the InChIKey of 2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline?
The InChIKey is DVWRLOROUSNSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-9-10(4-3-5-12(9)13)8-16-11-6-14-15(2)7-11/h3-7H,8,13H2,1-2H3.
What are the key properties of 2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline?
2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline has a molecular weight of 233.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 61384653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).