1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine

C24H17NS — CID 122398183

IUPAC1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine
SMILESCSc1ccccc1/C=N/c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H17NS/c1-26-22-8-3-2-5-19(22)15-25-21-14-12-18-10-9-16-6-4-7-17-11-13-20(21)24(18)23(16)17/h2-15H,1H3/b25-15+
InChIKeyWJPTVHJBVBQJEU-MFKUBSTISA-N
MW351.47 g/mol
LogP7.06
Rot. Bonds3

About 1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine

1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine (PubChem CID 122398183) has the molecular formula C24H17NS and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine
PubChem CID122398183
Molecular FormulaC24H17NS
Molecular Weight351.47 g/mol
Exact Mass351.11
IUPAC Name1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine
SMILESCSc1ccccc1/C=N/c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H17NS/c1-26-22-8-3-2-5-19(22)15-25-21-14-12-18-10-9-16-6-4-7-17-11-13-20(21)24(18)23(16)17/h2-15H,1H3/b25-15+
InChIKeyWJPTVHJBVBQJEU-MFKUBSTISA-N
XLogP7.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylsulfanylphenyl)iminomethyl]phenol;titanium(3+);trichloride
CID 175288392
4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol
CID 162787925
N-pyren-1-ylmethanimine
CID 175327459
2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenol
CID 135595546
4-methylsulfanylbenzo[a]anthracene
CID 134198751
(E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine
CID 57458952
N-[2-methyl-4-[3-methyl-4-(naphthalen-1-ylmethylideneamino)phenyl]phenyl]-1-naphthalen-1-ylmethanimine
CID 2195225
N-(2,4-dimethylphenyl)-1-naphthalen-1-ylmethanimine
CID 1381168
4-methyl-2,6-bis[(2-methylsulfanylphenyl)iminomethyl]phenol
CID 136797753
1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine
CID 167570981
1-(2-methoxyphenyl)-N-[1-[2-[(2-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]methanimine
CID 11519235
2-tert-butyl-6-[[1-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]phenol
CID 135414322

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine?
The IUPAC name of 1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine (CID 122398183) is 1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine is CSc1ccccc1/C=N/c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine?
The InChIKey is WJPTVHJBVBQJEU-MFKUBSTISA-N. The full InChI is InChI=1S/C24H17NS/c1-26-22-8-3-2-5-19(22)15-25-21-14-12-18-10-9-16-6-4-7-17-11-13-20(21)24(18)23(16)17/h2-15H,1H3/b25-15+.
What are the key properties of 1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine?
1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine has a molecular weight of 351.47 g/mol, XLogP of 7.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-N-pyren-1-ylmethanimine is sourced from PubChem (CID 122398183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).