4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline

C20H23N3OS — CID 13457340

IUPAC4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline
SMILESCOc1ccc(CCC(Cn2ccnc2)Sc2ccc(N)cc2)cc1
InChIInChI=1S/C20H23N3OS/c1-24-18-7-2-16(3-8-18)4-9-20(14-23-13-12-22-15-23)25-19-10-5-17(21)6-11-19/h2-3,5-8,10-13,15,20H,4,9,14,21H2,1H3
InChIKeyNJJDGJIEZZSIBO-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.27
Rot. Bonds8

About 4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline

4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline (PubChem CID 13457340) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline.

Molecular Properties

Compound Name4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline
PubChem CID13457340
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline
SMILESCOc1ccc(CCC(Cn2ccnc2)Sc2ccc(N)cc2)cc1
InChIInChI=1S/C20H23N3OS/c1-24-18-7-2-16(3-8-18)4-9-20(14-23-13-12-22-15-23)25-19-10-5-17(21)6-11-19/h2-3,5-8,10-13,15,20H,4,9,14,21H2,1H3
InChIKeyNJJDGJIEZZSIBO-UHFFFAOYSA-N
XLogP4.27
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.27
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 4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline?
The IUPAC name of 4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline (CID 13457340) is 4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline.
What is the SMILES notation for 4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline?
The canonical SMILES for 4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline is COc1ccc(CCC(Cn2ccnc2)Sc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline?
The InChIKey is NJJDGJIEZZSIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-24-18-7-2-16(3-8-18)4-9-20(14-23-13-12-22-15-23)25-19-10-5-17(21)6-11-19/h2-3,5-8,10-13,15,20H,4,9,14,21H2,1H3.
What are the key properties of 4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline?
4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline has a molecular weight of 353.49 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-imidazol-1-yl-4-(4-methoxyphenyl)butan-2-yl]sulfanylaniline is sourced from PubChem (CID 13457340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).