1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine

C23H18F3NOS — CID 91443377

IUPAC1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine
SMILESCOc1cccc(/C(C=CSc2cccc(C(F)(F)F)c2)=N\c2ccccc2)c1
InChIInChI=1S/C23H18F3NOS/c1-28-20-11-5-7-17(15-20)22(27-19-9-3-2-4-10-19)13-14-29-21-12-6-8-18(16-21)23(24,25)26/h2-16H,1H3/b14-13?,27-22-
InChIKeyXBTPBCMLCCSSDN-DWAMIFJESA-N
MW413.46 g/mol
LogP7.14
Rot. Bonds6

About 1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine

1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine (PubChem CID 91443377) has the molecular formula C23H18F3NOS and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine
PubChem CID91443377
Molecular FormulaC23H18F3NOS
Molecular Weight413.46 g/mol
Exact Mass413.11
IUPAC Name1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine
SMILESCOc1cccc(/C(C=CSc2cccc(C(F)(F)F)c2)=N\c2ccccc2)c1
InChIInChI=1S/C23H18F3NOS/c1-28-20-11-5-7-17(15-20)22(27-19-9-3-2-4-10-19)13-14-29-21-12-6-8-18(16-21)23(24,25)26/h2-16H,1H3/b14-13?,27-22-
InChIKeyXBTPBCMLCCSSDN-DWAMIFJESA-N
XLogP7.14
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91164715
3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine
CID 91104973
3-methoxy-N'-phenylbenzenecarboximidamide
CID 70654752
phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate
CID 91159883
cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 59648473
2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521459
N-amino-3-methoxy-N'-phenylbenzenecarboximidamide
CID 61363522
phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate
CID 90789321
2-bromo-2,2-difluoro-1-(3-methoxyphenyl)-N-(4-methoxyphenyl)ethanimine
CID 135006703
[3-(trifluoromethyl)phenyl] 2-methyl-3-phenoxy-N-phenylprop-2-enimidate
CID 67545800
3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide
CID 126228131
3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine
CID 90986507

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine?
The IUPAC name of 1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine (CID 91443377) is 1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine.
What is the SMILES notation for 1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine?
The canonical SMILES for 1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine is COc1cccc(/C(C=CSc2cccc(C(F)(F)F)c2)=N\c2ccccc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine?
The InChIKey is XBTPBCMLCCSSDN-DWAMIFJESA-N. The full InChI is InChI=1S/C23H18F3NOS/c1-28-20-11-5-7-17(15-20)22(27-19-9-3-2-4-10-19)13-14-29-21-12-6-8-18(16-21)23(24,25)26/h2-16H,1H3/b14-13?,27-22-.
What are the key properties of 1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine?
1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine has a molecular weight of 413.46 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine is sourced from PubChem (CID 91443377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).