3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide

C22H27IN4O2S — CID 111898142

IUPAC3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NCc1ccc(C)s1.I
InChIInChI=1S/C22H26N4O2S.HI/c1-3-23-22(26-15-20-10-9-16(2)29-20)25-13-17-6-4-7-18(12-17)21(27)24-14-19-8-5-11-28-19;/h4-12H,3,13-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeyHNINWUZFIBWDIU-UHFFFAOYSA-N
MW538.46 g/mol
LogP4.45
Rot. Bonds8

About 3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide

3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide (PubChem CID 111898142) has the molecular formula C22H27IN4O2S and a molecular weight of 538.46 g/mol. Its IUPAC name is 3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
PubChem CID111898142
Molecular FormulaC22H27IN4O2S
Molecular Weight538.46 g/mol
Exact Mass538.09
IUPAC Name3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NCc1ccc(C)s1.I
InChIInChI=1S/C22H26N4O2S.HI/c1-3-23-22(26-15-20-10-9-16(2)29-20)25-13-17-6-4-7-18(12-17)21(27)24-14-19-8-5-11-28-19;/h4-12H,3,13-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeyHNINWUZFIBWDIU-UHFFFAOYSA-N
XLogP4.45
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.46
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110937719
N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111899450
3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111181802
3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110939930
3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111181803
3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110973969
3-[[[[(2-ethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111880983
3-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 109417016
3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111236542
3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111401996
N-[3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110938639
3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111140872

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide (CID 111898142) is 3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NCc1ccc(C)s1.I.
What is the InChIKey of 3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The InChIKey is HNINWUZFIBWDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S.HI/c1-3-23-22(26-15-20-10-9-16(2)29-20)25-13-17-6-4-7-18(12-17)21(27)24-14-19-8-5-11-28-19;/h4-12H,3,13-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide has a molecular weight of 538.46 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide is sourced from PubChem (CID 111898142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).