5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine

C18H27N3S — CID 50941071

IUPAC5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine
SMILESCCCCCCCCn1c(-c2ccc(SC)cc2)cnc1N
InChIInChI=1S/C18H27N3S/c1-3-4-5-6-7-8-13-21-17(14-20-18(21)19)15-9-11-16(22-2)12-10-15/h9-12,14H,3-8,13H2,1-2H3,(H2,19,20)
InChIKeySVUJOZFTQUASGO-UHFFFAOYSA-N
MW317.50 g/mol
LogP5.21
Rot. Bonds9

About 5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine

5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine (PubChem CID 50941071) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine
PubChem CID50941071
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine
SMILESCCCCCCCCn1c(-c2ccc(SC)cc2)cnc1N
InChIInChI=1S/C18H27N3S/c1-3-4-5-6-7-8-13-21-17(14-20-18(21)19)15-9-11-16(22-2)12-10-15/h9-12,14H,3-8,13H2,1-2H3,(H2,19,20)
InChIKeySVUJOZFTQUASGO-UHFFFAOYSA-N
XLogP5.21
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine?
The IUPAC name of 5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine (CID 50941071) is 5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine?
The canonical SMILES for 5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine is CCCCCCCCn1c(-c2ccc(SC)cc2)cnc1N.
What is the InChIKey of 5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine?
The InChIKey is SVUJOZFTQUASGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S/c1-3-4-5-6-7-8-13-21-17(14-20-18(21)19)15-9-11-16(22-2)12-10-15/h9-12,14H,3-8,13H2,1-2H3,(H2,19,20).
What are the key properties of 5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine?
5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine has a molecular weight of 317.50 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)-1-octylimidazol-2-amine is sourced from PubChem (CID 50941071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).