N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C23H27IN4O2S — CID 111372422

IUPACN-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NCCSc1ccccc1.I
InChIInChI=1S/C23H26N4O2S.HI/c1-2-24-23(25-14-16-30-20-7-4-3-5-8-20)26-17-18-10-12-19(13-11-18)27-22(28)21-9-6-15-29-21;/h3-13,15H,2,14,16-17H2,1H3,(H,27,28)(H2,24,25,26);1H
InChIKeyNNSXFYSNEPGHLF-UHFFFAOYSA-N
MW550.47 g/mol
LogP5.00
Rot. Bonds9

About N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111372422) has the molecular formula C23H27IN4O2S and a molecular weight of 550.47 g/mol. Its IUPAC name is N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID111372422
Molecular FormulaC23H27IN4O2S
Molecular Weight550.47 g/mol
Exact Mass550.09
IUPAC NameN-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NCCSc1ccccc1.I
InChIInChI=1S/C23H26N4O2S.HI/c1-2-24-23(25-14-16-30-20-7-4-3-5-8-20)26-17-18-10-12-19(13-11-18)27-22(28)21-9-6-15-29-21;/h3-13,15H,2,14,16-17H2,1H3,(H,27,28)(H2,24,25,26);1H
InChIKeyNNSXFYSNEPGHLF-UHFFFAOYSA-N
XLogP5.00
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.47
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide with MolForge

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Related Compounds

methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111372484
N-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111945507
N-[4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111971323
N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110943709
N-[4-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111244092
N-[4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110937518
N-[4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111869777
N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110988092
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111226100
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111226101
N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111846594
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373744

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111372422) is N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NCCSc1ccccc1.I.
What is the InChIKey of N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is NNSXFYSNEPGHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S.HI/c1-2-24-23(25-14-16-30-20-7-4-3-5-8-20)26-17-18-10-12-19(13-11-18)27-22(28)21-9-6-15-29-21;/h3-13,15H,2,14,16-17H2,1H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 550.47 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111372422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).