1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine

C23H30FN3S — CID 91024692

IUPAC1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC=NSC(C)(C)C
InChIInChI=1S/C23H30FN3S/c1-22(2,3)28-26-12-11-17-5-6-18-13-21(16(15-25)14-23(17,18)4)27-20-9-7-19(24)8-10-20/h7-10,12-13,15-17,25H,5-6,11,14H2,1-4H3/b25-15+,26-12?,27-21+
InChIKeyOMFUYWOVEPUJIM-MHIAXISCSA-N
MW399.58 g/mol
LogP6.82
Rot. Bonds5

About 1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine

1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine (PubChem CID 91024692) has the molecular formula C23H30FN3S and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine.

Molecular Properties

Compound Name1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine
PubChem CID91024692
Molecular FormulaC23H30FN3S
Molecular Weight399.58 g/mol
Exact Mass399.21
IUPAC Name1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC=NSC(C)(C)C
InChIInChI=1S/C23H30FN3S/c1-22(2,3)28-26-12-11-17-5-6-18-13-21(16(15-25)14-23(17,18)4)27-20-9-7-19(24)8-10-20/h7-10,12-13,15-17,25H,5-6,11,14H2,1-4H3/b25-15+,26-12?,27-21+
InChIKeyOMFUYWOVEPUJIM-MHIAXISCSA-N
XLogP6.82
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine?
The IUPAC name of 1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine (CID 91024692) is 1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine.
What is the SMILES notation for 1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine?
The canonical SMILES for 1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC=NSC(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine?
The InChIKey is OMFUYWOVEPUJIM-MHIAXISCSA-N. The full InChI is InChI=1S/C23H30FN3S/c1-22(2,3)28-26-12-11-17-5-6-18-13-21(16(15-25)14-23(17,18)4)27-20-9-7-19(24)8-10-20/h7-10,12-13,15-17,25H,5-6,11,14H2,1-4H3/b25-15+,26-12?,27-21+.
What are the key properties of 1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine?
1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine has a molecular weight of 399.58 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanyliminoethyl)-N-(4-fluorophenyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-imine is sourced from PubChem (CID 91024692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).