2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine

C28H34FN3S — CID 91045226

IUPAC2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NSC(C)C)c1ccccc1
InChIInChI=1S/C28H34FN3S/c1-19(2)33-32-27(20-7-5-4-6-8-20)16-23-10-9-22-15-26(21(18-30)17-28(22,23)3)31-25-13-11-24(29)12-14-25/h4-8,11-15,18-19,21,23,27,30,32H,9-10,16-17H2,1-3H3/b30-18+,31-26+
InChIKeyJKOKBBONDHWBMI-HPZKLJPZSA-N
MW463.67 g/mol
LogP7.69
Rot. Bonds8

About 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine

2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine (PubChem CID 91045226) has the molecular formula C28H34FN3S and a molecular weight of 463.67 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine
PubChem CID91045226
Molecular FormulaC28H34FN3S
Molecular Weight463.67 g/mol
Exact Mass463.25
IUPAC Name2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NSC(C)C)c1ccccc1
InChIInChI=1S/C28H34FN3S/c1-19(2)33-32-27(20-7-5-4-6-8-20)16-23-10-9-22-15-26(21(18-30)17-28(22,23)3)31-25-13-11-24(29)12-14-25/h4-8,11-15,18-19,21,23,27,30,32H,9-10,16-17H2,1-3H3/b30-18+,31-26+
InChIKeyJKOKBBONDHWBMI-HPZKLJPZSA-N
XLogP7.69
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 57.69
H-Bond Donors ≤ 52
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 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine?
The IUPAC name of 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine (CID 91045226) is 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine.
What is the SMILES notation for 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine?
The canonical SMILES for 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NSC(C)C)c1ccccc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine?
The InChIKey is JKOKBBONDHWBMI-HPZKLJPZSA-N. The full InChI is InChI=1S/C28H34FN3S/c1-19(2)33-32-27(20-7-5-4-6-8-20)16-23-10-9-22-15-26(21(18-30)17-28(22,23)3)31-25-13-11-24(29)12-14-25/h4-8,11-15,18-19,21,23,27,30,32H,9-10,16-17H2,1-3H3/b30-18+,31-26+.
What are the key properties of 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine?
2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine has a molecular weight of 463.67 g/mol, XLogP of 7.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenyl-N-propan-2-ylsulfanylethanamine is sourced from PubChem (CID 91045226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).