phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate

C22H19NOS — CID 91159883

IUPACphenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate
SMILESCc1cccc(SC=C/C(=N\c2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C22H19NOS/c1-18-9-8-14-21(17-18)25-16-15-22(23-19-10-4-2-5-11-19)24-20-12-6-3-7-13-20/h2-17H,1H3/b16-15?,23-22+
InChIKeyTYOQKJVLSGUGII-KTWLPFKTSA-N
MW345.47 g/mol
LogP6.41
Rot. Bonds5

About phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate

phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate (PubChem CID 91159883) has the molecular formula C22H19NOS and a molecular weight of 345.47 g/mol. Its IUPAC name is phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate.

Molecular Properties

Compound Namephenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate
PubChem CID91159883
Molecular FormulaC22H19NOS
Molecular Weight345.47 g/mol
Exact Mass345.12
IUPAC Namephenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate
SMILESCc1cccc(SC=C/C(=N\c2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C22H19NOS/c1-18-9-8-14-21(17-18)25-16-15-22(23-19-10-4-2-5-11-19)24-20-12-6-3-7-13-20/h2-17H,1H3/b16-15?,23-22+
InChIKeyTYOQKJVLSGUGII-KTWLPFKTSA-N
XLogP6.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate
CID 90789321
phenyl N-phenyl-3-pyridin-4-ylsulfanylprop-2-enimidate
CID 90910157
phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate
CID 69126845
phenyl 3-methylsulfanyl-N-phenylprop-2-enimidate
CID 69126846
phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate
CID 91231799
phenyl N-phenyl-3-pyrimidin-2-ylsulfanylprop-2-enimidate
CID 90720629
1-(4-methylphenyl)-3-(3-methylphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91197103
phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate
CID 91613150
1-(3-chlorophenyl)-3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91164715
2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521459
phenyl 3-phenoxy-N-(4-propan-2-ylphenyl)prop-2-enimidate
CID 90699433
(E)-3-(3-fluorophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine
CID 25262144

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate?
The IUPAC name of phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate (CID 91159883) is phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate.
What is the SMILES notation for phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate?
The canonical SMILES for phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate is Cc1cccc(SC=C/C(=N\c2ccccc2)Oc2ccccc2)c1.
What is the InChIKey of phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate?
The InChIKey is TYOQKJVLSGUGII-KTWLPFKTSA-N. The full InChI is InChI=1S/C22H19NOS/c1-18-9-8-14-21(17-18)25-16-15-22(23-19-10-4-2-5-11-19)24-20-12-6-3-7-13-20/h2-17H,1H3/b16-15?,23-22+.
What are the key properties of phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate?
phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate has a molecular weight of 345.47 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate is sourced from PubChem (CID 91159883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).