3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine

C14H19N3S — CID 116877001

IUPAC3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine
SMILESCSc1ccc(-c2cnc(C(C)CCN)[nH]2)cc1
InChIInChI=1S/C14H19N3S/c1-10(7-8-15)14-16-9-13(17-14)11-3-5-12(18-2)6-4-11/h3-6,9-10H,7-8,15H2,1-2H3,(H,16,17)
InChIKeyURIIEAMHMNGHQV-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.25
Rot. Bonds5

About 3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine

3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine (PubChem CID 116877001) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine
PubChem CID116877001
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine
SMILESCSc1ccc(-c2cnc(C(C)CCN)[nH]2)cc1
InChIInChI=1S/C14H19N3S/c1-10(7-8-15)14-16-9-13(17-14)11-3-5-12(18-2)6-4-11/h3-6,9-10H,7-8,15H2,1-2H3,(H,16,17)
InChIKeyURIIEAMHMNGHQV-UHFFFAOYSA-N
XLogP3.25
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine?
The IUPAC name of 3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine (CID 116877001) is 3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine.
What is the SMILES notation for 3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine?
The canonical SMILES for 3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine is CSc1ccc(-c2cnc(C(C)CCN)[nH]2)cc1.
What is the InChIKey of 3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine?
The InChIKey is URIIEAMHMNGHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-10(7-8-15)14-16-9-13(17-14)11-3-5-12(18-2)6-4-11/h3-6,9-10H,7-8,15H2,1-2H3,(H,16,17).
What are the key properties of 3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine?
3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine has a molecular weight of 261.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]butan-1-amine is sourced from PubChem (CID 116877001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).