3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline

C11H13N3S — CID 154245904

IUPAC3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline
SMILESCSCc1c(N)cccc1-n1ccnc1
InChIInChI=1S/C11H13N3S/c1-15-7-9-10(12)3-2-4-11(9)14-6-5-13-8-14/h2-6,8H,7,12H2,1H3
InChIKeyDIXZRDLKNLBTMP-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.32
Rot. Bonds3

About 3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline

3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline (PubChem CID 154245904) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline
PubChem CID154245904
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline
SMILESCSCc1c(N)cccc1-n1ccnc1
InChIInChI=1S/C11H13N3S/c1-15-7-9-10(12)3-2-4-11(9)14-6-5-13-8-14/h2-6,8H,7,12H2,1H3
InChIKeyDIXZRDLKNLBTMP-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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 3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline?
The IUPAC name of 3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline (CID 154245904) is 3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline.
What is the SMILES notation for 3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline?
The canonical SMILES for 3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline is CSCc1c(N)cccc1-n1ccnc1.
What is the InChIKey of 3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline?
The InChIKey is DIXZRDLKNLBTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-15-7-9-10(12)3-2-4-11(9)14-6-5-13-8-14/h2-6,8H,7,12H2,1H3.
What are the key properties of 3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline?
3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline has a molecular weight of 219.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-2-(methylsulfanylmethyl)aniline is sourced from PubChem (CID 154245904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).