methyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate

C19H21NS2 — CID 15339008

IUPACmethyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate
SMILESCSC(=S)/C(=N\c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H21NS2/c1-19(2,3)15-12-10-14(11-13-15)17(18(21)22-4)20-16-8-6-5-7-9-16/h5-13H,1-4H3/b20-17-
InChIKeyCWPFQJWFJSXKCZ-JZJYNLBNSA-N
MW327.52 g/mol
LogP5.80
Rot. Bonds3

About methyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate

methyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate (PubChem CID 15339008) has the molecular formula C19H21NS2 and a molecular weight of 327.52 g/mol. Its IUPAC name is methyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate
PubChem CID15339008
Molecular FormulaC19H21NS2
Molecular Weight327.52 g/mol
Exact Mass327.11
IUPAC Namemethyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate
SMILESCSC(=S)/C(=N\c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H21NS2/c1-19(2,3)15-12-10-14(11-13-15)17(18(21)22-4)20-16-8-6-5-7-9-16/h5-13H,1-4H3/b20-17-
InChIKeyCWPFQJWFJSXKCZ-JZJYNLBNSA-N
XLogP5.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.52
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate?
The IUPAC name of methyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate (CID 15339008) is methyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate.
What is the SMILES notation for methyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate?
The canonical SMILES for methyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate is CSC(=S)/C(=N\c1ccccc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate?
The InChIKey is CWPFQJWFJSXKCZ-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H21NS2/c1-19(2,3)15-12-10-14(11-13-15)17(18(21)22-4)20-16-8-6-5-7-9-16/h5-13H,1-4H3/b20-17-.
What are the key properties of methyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate?
methyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate has a molecular weight of 327.52 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate is sourced from PubChem (CID 15339008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).