2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate

C25H25NOS2 — CID 140521459

IUPAC2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCOc1cccc(SC=C/C(=N/c2ccc(C)cc2)SCCc2ccccc2)c1
InChIInChI=1S/C25H25NOS2/c1-20-11-13-22(14-12-20)26-25(29-17-15-21-7-4-3-5-8-21)16-18-28-24-10-6-9-23(19-24)27-2/h3-14,16,18-19H,15,17H2,1-2H3/b18-16?,26-25-
InChIKeyBERWOZPUHYPSEU-CTPJNKBJSA-N
MW419.62 g/mol
LogP7.32
Rot. Bonds8

About 2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate

2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate (PubChem CID 140521459) has the molecular formula C25H25NOS2 and a molecular weight of 419.62 g/mol. Its IUPAC name is 2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate.

Molecular Properties

Compound Name2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
PubChem CID140521459
Molecular FormulaC25H25NOS2
Molecular Weight419.62 g/mol
Exact Mass419.14
IUPAC Name2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCOc1cccc(SC=C/C(=N/c2ccc(C)cc2)SCCc2ccccc2)c1
InChIInChI=1S/C25H25NOS2/c1-20-11-13-22(14-12-20)26-25(29-17-15-21-7-4-3-5-8-21)16-18-28-24-10-6-9-23(19-24)27-2/h3-14,16,18-19H,15,17H2,1-2H3/b18-16?,26-25-
InChIKeyBERWOZPUHYPSEU-CTPJNKBJSA-N
XLogP7.32
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.62
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 140521534
1-(3-chlorophenyl)-3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91164715
phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate
CID 91159883
benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 140521505
cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 69128647
phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 67544057
1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine
CID 91443377
2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521509
(3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 67543672
phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate
CID 90789321
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627814
1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene
CID 163750182

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The IUPAC name of 2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate (CID 140521459) is 2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate.
What is the SMILES notation for 2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The canonical SMILES for 2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate is COc1cccc(SC=C/C(=N/c2ccc(C)cc2)SCCc2ccccc2)c1.
What is the InChIKey of 2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The InChIKey is BERWOZPUHYPSEU-CTPJNKBJSA-N. The full InChI is InChI=1S/C25H25NOS2/c1-20-11-13-22(14-12-20)26-25(29-17-15-21-7-4-3-5-8-21)16-18-28-24-10-6-9-23(19-24)27-2/h3-14,16,18-19H,15,17H2,1-2H3/b18-16?,26-25-.
What are the key properties of 2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate has a molecular weight of 419.62 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate is sourced from PubChem (CID 140521459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).