4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline

C15H21N3OS — CID 163711742

IUPAC4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline
SMILESCCCCn1cnc(C)c1CS(=O)c1ccc(N)cc1
InChIInChI=1S/C15H21N3OS/c1-3-4-9-18-11-17-12(2)15(18)10-20(19)14-7-5-13(16)6-8-14/h5-8,11H,3-4,9-10,16H2,1-2H3
InChIKeyKJVXBCVGMMRGQO-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.88
Rot. Bonds6

About 4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline

4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline (PubChem CID 163711742) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline
PubChem CID163711742
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline
SMILESCCCCn1cnc(C)c1CS(=O)c1ccc(N)cc1
InChIInChI=1S/C15H21N3OS/c1-3-4-9-18-11-17-12(2)15(18)10-20(19)14-7-5-13(16)6-8-14/h5-8,11H,3-4,9-10,16H2,1-2H3
InChIKeyKJVXBCVGMMRGQO-UHFFFAOYSA-N
XLogP2.88
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.88
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 4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline?
The IUPAC name of 4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline (CID 163711742) is 4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline.
What is the SMILES notation for 4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline?
The canonical SMILES for 4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline is CCCCn1cnc(C)c1CS(=O)c1ccc(N)cc1.
What is the InChIKey of 4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline?
The InChIKey is KJVXBCVGMMRGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-4-9-18-11-17-12(2)15(18)10-20(19)14-7-5-13(16)6-8-14/h5-8,11H,3-4,9-10,16H2,1-2H3.
What are the key properties of 4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline?
4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline has a molecular weight of 291.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline is sourced from PubChem (CID 163711742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).