N'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide

C22H24IN3S — CID 69027776

IUPACN'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide
SMILESI.N/C(=N\c1ccc(CCNCC=Cc2ccccc2)cc1)c1cccs1
InChIInChI=1S/C22H23N3S.HI/c23-22(21-9-5-17-26-21)25-20-12-10-19(11-13-20)14-16-24-15-4-8-18-6-2-1-3-7-18;/h1-13,17,24H,14-16H2,(H2,23,25);1H
InChIKeyDQZPWHGSNHMZGJ-UHFFFAOYSA-N
MW489.43 g/mol
LogP5.25
Rot. Bonds8

About N'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide

N'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide (PubChem CID 69027776) has the molecular formula C22H24IN3S and a molecular weight of 489.43 g/mol. Its IUPAC name is N'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide
PubChem CID69027776
Molecular FormulaC22H24IN3S
Molecular Weight489.43 g/mol
Exact Mass489.07
IUPAC NameN'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide
SMILESI.N/C(=N\c1ccc(CCNCC=Cc2ccccc2)cc1)c1cccs1
InChIInChI=1S/C22H23N3S.HI/c23-22(21-9-5-17-26-21)25-20-12-10-19(11-13-20)14-16-24-15-4-8-18-6-2-1-3-7-18;/h1-13,17,24H,14-16H2,(H2,23,25);1H
InChIKeyDQZPWHGSNHMZGJ-UHFFFAOYSA-N
XLogP5.25
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 55.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-phenylurea
CID 18976281
N'-[4-[2-[2-(3-chlorophenyl)ethylamino]ethyl]phenyl]thiophene-2-carboximidamide
CID 71718237
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]benzamide
CID 19353828
N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide
CID 18976244
N-[4-[[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethylamino]methyl]phenyl]acetamide
CID 18765781
(Z)-3-phenyl-N-(2-phenylethyl)prop-2-en-1-amine
CID 93072278
N'-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]thiophene-2-carboximidamide
CID 54405425
N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide
CID 22646381
N'-[4-[2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]phenyl]thiophene-2-carboximidamide
CID 70204881
N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride
CID 22646421
4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide
CID 22646356
1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide
CID 18765775

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide?
The IUPAC name of N'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide (CID 69027776) is N'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide is I.N/C(=N\c1ccc(CCNCC=Cc2ccccc2)cc1)c1cccs1.
What is the InChIKey of N'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide?
The InChIKey is DQZPWHGSNHMZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S.HI/c23-22(21-9-5-17-26-21)25-20-12-10-19(11-13-20)14-16-24-15-4-8-18-6-2-1-3-7-18;/h1-13,17,24H,14-16H2,(H2,23,25);1H.
What are the key properties of N'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide?
N'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide has a molecular weight of 489.43 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide is sourced from PubChem (CID 69027776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).