prop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate

C28H29NO2S — CID 139646636

IUPACprop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate
SMILESC=CCS/C(C=C(c1ccc(OCC)cc1)c1ccc(OCC)cc1)=N\c1ccccc1
InChIInChI=1S/C28H29NO2S/c1-4-20-32-28(29-24-10-8-7-9-11-24)21-27(22-12-16-25(17-13-22)30-5-2)23-14-18-26(19-15-23)31-6-3/h4,7-19,21H,1,5-6,20H2,2-3H3/b29-28-
InChIKeyJFWZYWJPGVZNEA-ZIADKAODSA-N
MW443.61 g/mol
LogP7.57
Rot. Bonds10

About prop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate

prop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate (PubChem CID 139646636) has the molecular formula C28H29NO2S and a molecular weight of 443.61 g/mol. Its IUPAC name is prop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Nameprop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate
PubChem CID139646636
Molecular FormulaC28H29NO2S
Molecular Weight443.61 g/mol
Exact Mass443.19
IUPAC Nameprop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate
SMILESC=CCS/C(C=C(c1ccc(OCC)cc1)c1ccc(OCC)cc1)=N\c1ccccc1
InChIInChI=1S/C28H29NO2S/c1-4-20-32-28(29-24-10-8-7-9-11-24)21-27(22-12-16-25(17-13-22)30-5-2)23-14-18-26(19-15-23)31-6-3/h4,7-19,21H,1,5-6,20H2,2-3H3/b29-28-
InChIKeyJFWZYWJPGVZNEA-ZIADKAODSA-N
XLogP7.57
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 57.57
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate?
The IUPAC name of prop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate (CID 139646636) is prop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate.
What is the SMILES notation for prop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate?
The canonical SMILES for prop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate is C=CCS/C(C=C(c1ccc(OCC)cc1)c1ccc(OCC)cc1)=N\c1ccccc1.
What is the InChIKey of prop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate?
The InChIKey is JFWZYWJPGVZNEA-ZIADKAODSA-N. The full InChI is InChI=1S/C28H29NO2S/c1-4-20-32-28(29-24-10-8-7-9-11-24)21-27(22-12-16-25(17-13-22)30-5-2)23-14-18-26(19-15-23)31-6-3/h4,7-19,21H,1,5-6,20H2,2-3H3/b29-28-.
What are the key properties of prop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate?
prop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate has a molecular weight of 443.61 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3,3-bis(4-ethoxyphenyl)-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 139646636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).