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

C22H24FN3S — CID 72725801

IUPACN'-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide
SMILESCCN(CCc1cccc(F)c1)Cc1cccc(/N=C(\N)c2cccs2)c1
InChIInChI=1S/C22H24FN3S/c1-2-26(12-11-17-6-3-8-19(23)14-17)16-18-7-4-9-20(15-18)25-22(24)21-10-5-13-27-21/h3-10,13-15H,2,11-12,16H2,1H3,(H2,24,25)
InChIKeyDFFRHUPAEPPGQC-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.99
Rot. Bonds8

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

N'-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide (PubChem CID 72725801) has the molecular formula C22H24FN3S and a molecular weight of 381.52 g/mol. Its IUPAC name is N'-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide
PubChem CID72725801
Molecular FormulaC22H24FN3S
Molecular Weight381.52 g/mol
Exact Mass381.17
IUPAC NameN'-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide
SMILESCCN(CCc1cccc(F)c1)Cc1cccc(/N=C(\N)c2cccs2)c1
InChIInChI=1S/C22H24FN3S/c1-2-26(12-11-17-6-3-8-19(23)14-17)16-18-7-4-9-20(15-18)25-22(24)21-10-5-13-27-21/h3-10,13-15H,2,11-12,16H2,1H3,(H2,24,25)
InChIKeyDFFRHUPAEPPGQC-UHFFFAOYSA-N
XLogP4.99
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Biphenyl-3,3'-Diyldithiophene-2-Carboximidamide
CID 72725794
N,N'-(Ethane-1,2-Diyldibenzene-3,1-Diyl)dithiophene-2-Carboximidamide
CID 72725795
N-(3-{2-[(3-{[(Z)-Imino(Thiophen-2-Yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-Carboximidamide
CID 72725797
N-(4-{2-[(3-{[(E)-Imino(Thiophen-2-Yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-Carboximidamide
CID 72725798
N-[3-({[2-(3-Fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-Carboximidamide
CID 72725800
N-(4-{2-[ethyl(3-{[(E)-Imino(Thiophen-2-Yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-Carboximidamide
CID 72725799
N-[3-(aminomethyl)phenyl]thiophene-2-carboximidamide
CID 10524594
N'-[1-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride
CID 67493358
N'-[3-(aminomethyl)phenyl]thiophene-2-carboximidamide;hydrochloride
CID 45260612
N'-[3-(aminomethyl)phenyl]thiophene-2-carboximidamide;dihydrobromide
CID 45264975
N'-[3-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl]phenyl]thiophene-2-carboximidamide
CID 76325671
N'-[3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide
CID 90644565

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide (CID 72725801) is N'-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide is CCN(CCc1cccc(F)c1)Cc1cccc(/N=C(\N)c2cccs2)c1.
What is the InChIKey of N'-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide?
The InChIKey is DFFRHUPAEPPGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3S/c1-2-26(12-11-17-6-3-8-19(23)14-17)16-18-7-4-9-20(15-18)25-22(24)21-10-5-13-27-21/h3-10,13-15H,2,11-12,16H2,1H3,(H2,24,25).
What are the key properties of N'-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide?
N'-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide has a molecular weight of 381.52 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 72725801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).