4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline

C17H17N3S — CID 43722371

IUPAC4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(CNc2ccc(-c3cnc[nH]3)cc2)cc1
InChIInChI=1S/C17H17N3S/c1-21-16-8-2-13(3-9-16)10-19-15-6-4-14(5-7-15)17-11-18-12-20-17/h2-9,11-12,19H,10H2,1H3,(H,18,20)
InChIKeyXXLIQKCSBMKISM-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.41
Rot. Bonds5

About 4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline

4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline (PubChem CID 43722371) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline
PubChem CID43722371
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(CNc2ccc(-c3cnc[nH]3)cc2)cc1
InChIInChI=1S/C17H17N3S/c1-21-16-8-2-13(3-9-16)10-19-15-6-4-14(5-7-15)17-11-18-12-20-17/h2-9,11-12,19H,10H2,1H3,(H,18,20)
InChIKeyXXLIQKCSBMKISM-UHFFFAOYSA-N
XLogP4.41
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline (CID 43722371) is 4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline is CSc1ccc(CNc2ccc(-c3cnc[nH]3)cc2)cc1.
What is the InChIKey of 4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is XXLIQKCSBMKISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-21-16-8-2-13(3-9-16)10-19-15-6-4-14(5-7-15)17-11-18-12-20-17/h2-9,11-12,19H,10H2,1H3,(H,18,20).
What are the key properties of 4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline?
4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline has a molecular weight of 295.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 43722371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).