phenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate

C27H21NS2 — CID 67545329

IUPACphenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate
SMILESC(=C(Sc1ccccc1)c1ccccc1)/C(=N/c1ccccc1)Sc1ccccc1
InChIInChI=1S/C27H21NS2/c1-5-13-22(14-6-1)26(29-24-17-9-3-10-18-24)21-27(28-23-15-7-2-8-16-23)30-25-19-11-4-12-20-25/h1-21H/b26-21?,28-27-
InChIKeyRWPHVDVGCRPUHW-YDOFRMSHSA-N
MW423.61 g/mol
LogP8.34
Rot. Bonds6

About phenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate

phenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate (PubChem CID 67545329) has the molecular formula C27H21NS2 and a molecular weight of 423.61 g/mol. Its IUPAC name is phenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate.

Molecular Properties

Compound Namephenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate
PubChem CID67545329
Molecular FormulaC27H21NS2
Molecular Weight423.61 g/mol
Exact Mass423.11
IUPAC Namephenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate
SMILESC(=C(Sc1ccccc1)c1ccccc1)/C(=N/c1ccccc1)Sc1ccccc1
InChIInChI=1S/C27H21NS2/c1-5-13-22(14-6-1)26(29-24-17-9-3-10-18-24)21-27(28-23-15-7-2-8-16-23)30-25-19-11-4-12-20-25/h1-21H/b26-21?,28-27-
InChIKeyRWPHVDVGCRPUHW-YDOFRMSHSA-N
XLogP8.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.61
LogP ≤ 58.34
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

[(E)-2-chloro-1-phenylethenyl]sulfanylbenzene
CID 91738284
[(Z)-1-(dimethylamino)-3-phenyl-3-phenylsulfanylprop-2-enylidene]-dimethylazanium
CID 102417247
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 5385343
[(Z)-3-ethoxy-1-phenylprop-1-enyl]sulfanylbenzene
CID 101356614
3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
CID 71416462
2,3-bis(2-phenyl-2-phenylsulfanylethenyl)quinoxaline
CID 139835702
phenyl N-(4-bromophenyl)benzenecarboximidothioate
CID 621069
phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate
CID 67543051
1-bromo-4-[(E)-2-chloro-1-phenylethenyl]sulfanylbenzene
CID 139262827
phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate
CID 67544899
[(Z)-1-phenylhept-1-enyl]sulfanylbenzene
CID 10924031
methyl (Z)-3-(4-fluorophenyl)-3-phenylsulfanylprop-2-enoate
CID 11312263

Frequently Asked Questions

What is the IUPAC name of phenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate?
The IUPAC name of phenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate (CID 67545329) is phenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate.
What is the SMILES notation for phenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate?
The canonical SMILES for phenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate is C(=C(Sc1ccccc1)c1ccccc1)/C(=N/c1ccccc1)Sc1ccccc1.
What is the InChIKey of phenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate?
The InChIKey is RWPHVDVGCRPUHW-YDOFRMSHSA-N. The full InChI is InChI=1S/C27H21NS2/c1-5-13-22(14-6-1)26(29-24-17-9-3-10-18-24)21-27(28-23-15-7-2-8-16-23)30-25-19-11-4-12-20-25/h1-21H/b26-21?,28-27-.
What are the key properties of phenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate?
phenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate has a molecular weight of 423.61 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N,3-diphenyl-3-phenylsulfanylprop-2-enimidothioate is sourced from PubChem (CID 67545329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).