3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate

C20H21BrN2OS — CID 8653646

IUPAC3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate
SMILESCC/N=C(\[S-])C(C(=O)c1cccc(Br)c1)[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C20H21BrN2OS/c1-2-22-20(25)18(19(24)15-8-5-9-17(21)12-15)23-11-10-14-6-3-4-7-16(14)13-23/h5,8-13,18H,2-4,6-7H2,1H3
InChIKeyXJJDIVQCELRBQZ-UHFFFAOYSA-N
MW417.37 g/mol
LogP4.00
Rot. Bonds5

About 3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate

3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate (PubChem CID 8653646) has the molecular formula C20H21BrN2OS and a molecular weight of 417.37 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate
PubChem CID8653646
Molecular FormulaC20H21BrN2OS
Molecular Weight417.37 g/mol
Exact Mass416.06
IUPAC Name3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate
SMILESCC/N=C(\[S-])C(C(=O)c1cccc(Br)c1)[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C20H21BrN2OS/c1-2-22-20(25)18(19(24)15-8-5-9-17(21)12-15)23-11-10-14-6-3-4-7-16(14)13-23/h5,8-13,18H,2-4,6-7H2,1H3
InChIKeyXJJDIVQCELRBQZ-UHFFFAOYSA-N
XLogP4.00
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate?
The IUPAC name of 3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate (CID 8653646) is 3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate.
What is the SMILES notation for 3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate?
The canonical SMILES for 3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate is CC/N=C(\[S-])C(C(=O)c1cccc(Br)c1)[n+]1ccc2c(c1)CCCC2.
What is the InChIKey of 3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate?
The InChIKey is XJJDIVQCELRBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2OS/c1-2-22-20(25)18(19(24)15-8-5-9-17(21)12-15)23-11-10-14-6-3-4-7-16(14)13-23/h5,8-13,18H,2-4,6-7H2,1H3.
What are the key properties of 3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate?
3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate has a molecular weight of 417.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate is sourced from PubChem (CID 8653646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).