2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline

C12H15N3S — CID 79142713

IUPAC2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline
SMILESCc1ccc(N)c(SCCn2ccnc2)c1
InChIInChI=1S/C12H15N3S/c1-10-2-3-11(13)12(8-10)16-7-6-15-5-4-14-9-15/h2-5,8-9H,6-7,13H2,1H3
InChIKeyZIFNMUWJBPDEDK-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.57
Rot. Bonds4

About 2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline

2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline (PubChem CID 79142713) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline.

Molecular Properties

Compound Name2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline
PubChem CID79142713
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline
SMILESCc1ccc(N)c(SCCn2ccnc2)c1
InChIInChI=1S/C12H15N3S/c1-10-2-3-11(13)12(8-10)16-7-6-15-5-4-14-9-15/h2-5,8-9H,6-7,13H2,1H3
InChIKeyZIFNMUWJBPDEDK-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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Frequently Asked Questions

What is the IUPAC name of 2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline?
The IUPAC name of 2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline (CID 79142713) is 2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline.
What is the SMILES notation for 2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline?
The canonical SMILES for 2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline is Cc1ccc(N)c(SCCn2ccnc2)c1.
What is the InChIKey of 2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline?
The InChIKey is ZIFNMUWJBPDEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-10-2-3-11(13)12(8-10)16-7-6-15-5-4-14-9-15/h2-5,8-9H,6-7,13H2,1H3.
What are the key properties of 2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline?
2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline 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-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline is sourced from PubChem (CID 79142713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).