N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide

C20H28N4O2S — CID 111842352

IUPACN-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide
SMILESCC(=O)NCCC/N=C(/NCCSc1ccccc1)NCCc1ccco1
InChIInChI=1S/C20H28N4O2S/c1-17(25)21-11-6-12-22-20(23-13-10-18-7-5-15-26-18)24-14-16-27-19-8-3-2-4-9-19/h2-5,7-9,15H,6,10-14,16H2,1H3,(H,21,25)(H2,22,23,24)
InChIKeyFSWGHPHTNYVTFH-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.68
Rot. Bonds11

About N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide

N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide (PubChem CID 111842352) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide
PubChem CID111842352
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide
SMILESCC(=O)NCCC/N=C(/NCCSc1ccccc1)NCCc1ccco1
InChIInChI=1S/C20H28N4O2S/c1-17(25)21-11-6-12-22-20(23-13-10-18-7-5-15-26-18)24-14-16-27-19-8-3-2-4-9-19/h2-5,7-9,15H,6,10-14,16H2,1H3,(H,21,25)(H2,22,23,24)
InChIKeyFSWGHPHTNYVTFH-UHFFFAOYSA-N
XLogP2.68
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.68
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'}

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Related Compounds

2-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842330
N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide
CID 111842232
N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide
CID 136920678
1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111979668
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111842179
2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 136920682
1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110059001
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111493954
methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110055243
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
CID 110051312
2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine
CID 110059906
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-pentylguanidine
CID 111129563

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide?
The IUPAC name of N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide (CID 111842352) is N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide is CC(=O)NCCC/N=C(/NCCSc1ccccc1)NCCc1ccco1.
What is the InChIKey of N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide?
The InChIKey is FSWGHPHTNYVTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-17(25)21-11-6-12-22-20(23-13-10-18-7-5-15-26-18)24-14-16-27-19-8-3-2-4-9-19/h2-5,7-9,15H,6,10-14,16H2,1H3,(H,21,25)(H2,22,23,24).
What are the key properties of N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide?
N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide has a molecular weight of 388.54 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide is sourced from PubChem (CID 111842352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).