4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline

C14H19N3OS — CID 139373221

IUPAC4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline
SMILESCCCn1cnc(CS(=O)c2ccc(N)cc2)c1C
InChIInChI=1S/C14H19N3OS/c1-3-8-17-10-16-14(11(17)2)9-19(18)13-6-4-12(15)5-7-13/h4-7,10H,3,8-9,15H2,1-2H3
InChIKeyQIOBMEFVNNBGDQ-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.49
Rot. Bonds5

About 4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline

4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline (PubChem CID 139373221) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline
PubChem CID139373221
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline
SMILESCCCn1cnc(CS(=O)c2ccc(N)cc2)c1C
InChIInChI=1S/C14H19N3OS/c1-3-8-17-10-16-14(11(17)2)9-19(18)13-6-4-12(15)5-7-13/h4-7,10H,3,8-9,15H2,1-2H3
InChIKeyQIOBMEFVNNBGDQ-UHFFFAOYSA-N
XLogP2.49
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.49
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-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline?
The IUPAC name of 4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline (CID 139373221) is 4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline.
What is the SMILES notation for 4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline?
The canonical SMILES for 4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline is CCCn1cnc(CS(=O)c2ccc(N)cc2)c1C.
What is the InChIKey of 4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline?
The InChIKey is QIOBMEFVNNBGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-8-17-10-16-14(11(17)2)9-19(18)13-6-4-12(15)5-7-13/h4-7,10H,3,8-9,15H2,1-2H3.
What are the key properties of 4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline?
4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline has a molecular weight of 277.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline is sourced from PubChem (CID 139373221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).