N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride

C20H22Cl2FN3S — CID 90664518

IUPACN'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\c1cccc(CNCCc2cccc(F)c2)c1)c1cccs1
InChIInChI=1S/C20H20FN3S.2ClH/c21-17-6-1-4-15(12-17)9-10-23-14-16-5-2-7-18(13-16)24-20(22)19-8-3-11-25-19;;/h1-8,11-13,23H,9-10,14H2,(H2,22,24);2*1H
InChIKeyBSICGZYQGODNFP-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.10
Rot. Bonds7

About N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride

N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 90664518) has the molecular formula C20H22Cl2FN3S and a molecular weight of 426.39 g/mol. Its IUPAC name is N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID90664518
Molecular FormulaC20H22Cl2FN3S
Molecular Weight426.39 g/mol
Exact Mass425.09
IUPAC NameN'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\c1cccc(CNCCc2cccc(F)c2)c1)c1cccs1
InChIInChI=1S/C20H20FN3S.2ClH/c21-17-6-1-4-15(12-17)9-10-23-14-16-5-2-7-18(13-16)24-20(22)19-8-3-11-25-19;;/h1-8,11-13,23H,9-10,14H2,(H2,22,24);2*1H
InChIKeyBSICGZYQGODNFP-UHFFFAOYSA-N
XLogP5.10
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride (CID 90664518) is N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride is Cl.Cl.N/C(=N\c1cccc(CNCCc2cccc(F)c2)c1)c1cccs1.
What is the InChIKey of N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is BSICGZYQGODNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3S.2ClH/c21-17-6-1-4-15(12-17)9-10-23-14-16-5-2-7-18(13-16)24-20(22)19-8-3-11-25-19;;/h1-8,11-13,23H,9-10,14H2,(H2,22,24);2*1H.
What are the key properties of N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride?
N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 426.39 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 90664518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).