phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate

C25H25NS2 — CID 67543984

IUPACphenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate
SMILESCC(=CSc1ccccc1)/C(=N/c1ccc(C(C)C)cc1)Sc1ccccc1
InChIInChI=1S/C25H25NS2/c1-19(2)21-14-16-22(17-15-21)26-25(28-24-12-8-5-9-13-24)20(3)18-27-23-10-6-4-7-11-23/h4-19H,1-3H3/b20-18?,26-25-
InChIKeyYVMMDCIOXNSCCG-VVZYURSISA-N
MW403.62 g/mol
LogP8.33
Rot. Bonds6

About phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate

phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate (PubChem CID 67543984) has the molecular formula C25H25NS2 and a molecular weight of 403.62 g/mol. Its IUPAC name is phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate.

Molecular Properties

Compound Namephenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate
PubChem CID67543984
Molecular FormulaC25H25NS2
Molecular Weight403.62 g/mol
Exact Mass403.14
IUPAC Namephenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate
SMILESCC(=CSc1ccccc1)/C(=N/c1ccc(C(C)C)cc1)Sc1ccccc1
InChIInChI=1S/C25H25NS2/c1-19(2)21-14-16-22(17-15-21)26-25(28-24-12-8-5-9-13-24)20(3)18-27-23-10-6-4-7-11-23/h4-19H,1-3H3/b20-18?,26-25-
InChIKeyYVMMDCIOXNSCCG-VVZYURSISA-N
XLogP8.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.62
LogP ≤ 58.33
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 N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate
CID 67543051
phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate
CID 67544899
phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate
CID 67542990
phenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate
CID 59498156
phenyl (E)-N-(4-ethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate
CID 59498478
phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
CID 67542945
phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
CID 67544152
phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate
CID 67543204
(4-methylphenyl) 2-methyl-N-phenyl-3-phenylsulfanylprop-2-enimidate
CID 67544805
phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 67544057
cumene;hydrogen peroxide
CID 21225480
(Z)-2-bromo-4-methyl-1-phenylsulfanylpent-1-en-3-ol
CID 11173710

Frequently Asked Questions

What is the IUPAC name of phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate?
The IUPAC name of phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate (CID 67543984) is phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate.
What is the SMILES notation for phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate?
The canonical SMILES for phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate is CC(=CSc1ccccc1)/C(=N/c1ccc(C(C)C)cc1)Sc1ccccc1.
What is the InChIKey of phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate?
The InChIKey is YVMMDCIOXNSCCG-VVZYURSISA-N. The full InChI is InChI=1S/C25H25NS2/c1-19(2)21-14-16-22(17-15-21)26-25(28-24-12-8-5-9-13-24)20(3)18-27-23-10-6-4-7-11-23/h4-19H,1-3H3/b20-18?,26-25-.
What are the key properties of phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate?
phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate has a molecular weight of 403.62 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate is sourced from PubChem (CID 67543984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).