N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide

C25H25N5S2 — CID 72725798

IUPACN'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc(CCNCc2cccc(/N=C(\N)c3cccs3)c2)cc1)c1cccs1
InChIInChI=1S/C25H25N5S2/c26-24(22-6-2-14-31-22)29-20-10-8-18(9-11-20)12-13-28-17-19-4-1-5-21(16-19)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30)
InChIKeyRWYJTZOFPFOVAE-UHFFFAOYSA-N
MW459.64 g/mol
LogP5.22
Rot. Bonds9

About N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide

N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide (PubChem CID 72725798) has the molecular formula C25H25N5S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide
PubChem CID72725798
Molecular FormulaC25H25N5S2
Molecular Weight459.64 g/mol
Exact Mass459.16
IUPAC NameN'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc(CCNCc2cccc(/N=C(\N)c3cccs3)c2)cc1)c1cccs1
InChIInChI=1S/C25H25N5S2/c26-24(22-6-2-14-31-22)29-20-10-8-18(9-11-20)12-13-28-17-19-4-1-5-21(16-19)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30)
InChIKeyRWYJTZOFPFOVAE-UHFFFAOYSA-N
XLogP5.22
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
CID 449021
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-[3-({[2-(3-Fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-Carboximidamide
CID 72725800
N-[3-({ethyl[2-(3-Fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-Carboximidamide
CID 72725801
N-(4-{2-[ethyl(3-{[(E)-Imino(Thiophen-2-Yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-Carboximidamide
CID 72725799
N'-[4-(2-aminoethyl)phenyl]thiophene-2-carboximidamide;hydrochloride
CID 45264499
N'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride
CID 71484435
N'-[4-[2-[2-(3-chlorophenyl)ethylamino]ethyl]phenyl]thiophene-2-carboximidamide
CID 71718237
N'-[3-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl]phenyl]thiophene-2-carboximidamide
CID 76325671
N'-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride
CID 90664518

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide (CID 72725798) is N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide is N/C(=N\c1ccc(CCNCc2cccc(/N=C(\N)c3cccs3)c2)cc1)c1cccs1.
What is the InChIKey of N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide?
The InChIKey is RWYJTZOFPFOVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5S2/c26-24(22-6-2-14-31-22)29-20-10-8-18(9-11-20)12-13-28-17-19-4-1-5-21(16-19)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30).
What are the key properties of N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide?
N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide has a molecular weight of 459.64 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 72725798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).