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

C20H20FN3S — CID 72725800

IUPACN'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1cccc(CNCCc2cccc(F)c2)c1)c1cccs1
InChIInChI=1S/C20H20FN3S/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)
InChIKeyQJSHZJYEBIUVCD-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.26
Rot. Bonds7

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

N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide (PubChem CID 72725800) has the molecular formula C20H20FN3S and a molecular weight of 353.47 g/mol. Its IUPAC name is N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide
PubChem CID72725800
Molecular FormulaC20H20FN3S
Molecular Weight353.47 g/mol
Exact Mass353.14
IUPAC NameN'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1cccc(CNCCc2cccc(F)c2)c1)c1cccs1
InChIInChI=1S/C20H20FN3S/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)
InChIKeyQJSHZJYEBIUVCD-UHFFFAOYSA-N
XLogP4.26
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.26
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?
The IUPAC name of N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide (CID 72725800) is N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide is 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?
The InChIKey is QJSHZJYEBIUVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3S/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).
What are the key properties of N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide?
N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide has a molecular weight of 353.47 g/mol, XLogP of 4.26, 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 is sourced from PubChem (CID 72725800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).