3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline

C14H19N3OS — CID 79830262

IUPAC3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
SMILESCCCn1cncc1CSc1ccc(N)cc1OC
InChIInChI=1S/C14H19N3OS/c1-3-6-17-10-16-8-12(17)9-19-14-5-4-11(15)7-13(14)18-2/h4-5,7-8,10H,3,6,9,15H2,1-2H3
InChIKeyLOIOEVIEXFPMFW-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.18
Rot. Bonds6

About 3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline

3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline (PubChem CID 79830262) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
PubChem CID79830262
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
SMILESCCCn1cncc1CSc1ccc(N)cc1OC
InChIInChI=1S/C14H19N3OS/c1-3-6-17-10-16-8-12(17)9-19-14-5-4-11(15)7-13(14)18-2/h4-5,7-8,10H,3,6,9,15H2,1-2H3
InChIKeyLOIOEVIEXFPMFW-UHFFFAOYSA-N
XLogP3.18
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline (CID 79830262) is 3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline is CCCn1cncc1CSc1ccc(N)cc1OC.
What is the InChIKey of 3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline?
The InChIKey is LOIOEVIEXFPMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-6-17-10-16-8-12(17)9-19-14-5-4-11(15)7-13(14)18-2/h4-5,7-8,10H,3,6,9,15H2,1-2H3.
What are the key properties of 3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline?
3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline has a molecular weight of 277.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79830262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).