1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine

C27H38N2S2 — CID 67981669

IUPAC1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine
SMILESCC(C)(C/N=C/c1ccccc1SC(C)(C)C)C/N=C/c1ccccc1SC(C)(C)C
InChIInChI=1S/C27H38N2S2/c1-25(2,3)30-23-15-11-9-13-21(23)17-28-19-27(7,8)20-29-18-22-14-10-12-16-24(22)31-26(4,5)6/h9-18H,19-20H2,1-8H3/b28-17+,29-18+
InChIKeyBZMCMDHHWIKDBR-POAOKBCDSA-N
MW454.75 g/mol
LogP8.03
Rot. Bonds8

About 1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine

1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine (PubChem CID 67981669) has the molecular formula C27H38N2S2 and a molecular weight of 454.75 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine
PubChem CID67981669
Molecular FormulaC27H38N2S2
Molecular Weight454.75 g/mol
Exact Mass454.25
IUPAC Name1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine
SMILESCC(C)(C/N=C/c1ccccc1SC(C)(C)C)C/N=C/c1ccccc1SC(C)(C)C
InChIInChI=1S/C27H38N2S2/c1-25(2,3)30-23-15-11-9-13-21(23)17-28-19-27(7,8)20-29-18-22-14-10-12-16-24(22)31-26(4,5)6/h9-18H,19-20H2,1-8H3/b28-17+,29-18+
InChIKeyBZMCMDHHWIKDBR-POAOKBCDSA-N
XLogP8.03
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.75
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine?
The IUPAC name of 1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine (CID 67981669) is 1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine.
What is the SMILES notation for 1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine?
The canonical SMILES for 1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine is CC(C)(C/N=C/c1ccccc1SC(C)(C)C)C/N=C/c1ccccc1SC(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine?
The InChIKey is BZMCMDHHWIKDBR-POAOKBCDSA-N. The full InChI is InChI=1S/C27H38N2S2/c1-25(2,3)30-23-15-11-9-13-21(23)17-28-19-27(7,8)20-29-18-22-14-10-12-16-24(22)31-26(4,5)6/h9-18H,19-20H2,1-8H3/b28-17+,29-18+.
What are the key properties of 1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine?
1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine has a molecular weight of 454.75 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine is sourced from PubChem (CID 67981669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).