2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H26FIN4OS — CID 111311567

IUPAC2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCCSc1ccc(F)cc1.I
InChIInChI=1S/C16H25FN4OS.HI/c1-4-18-16(20-12-15(22)21(2)3)19-10-5-11-23-14-8-6-13(17)7-9-14;/h6-9H,4-5,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyTWLVSGDZEYRMMU-UHFFFAOYSA-N
MW468.38 g/mol
LogP2.57
Rot. Bonds8

About 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111311567) has the molecular formula C16H26FIN4OS and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111311567
Molecular FormulaC16H26FIN4OS
Molecular Weight468.38 g/mol
Exact Mass468.09
IUPAC Name2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCCSc1ccc(F)cc1.I
InChIInChI=1S/C16H25FN4OS.HI/c1-4-18-16(20-12-15(22)21(2)3)19-10-5-11-23-14-8-6-13(17)7-9-14;/h6-9H,4-5,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyTWLVSGDZEYRMMU-UHFFFAOYSA-N
XLogP2.57
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 52.57
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

N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
CID 111311472
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111310793
2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111310992
2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365522
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111311109
4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide
CID 111310932
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111964791
2-[[butylamino(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111150712
N,N-dimethyl-2-[[(pentylamino)-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 111765955
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111784140
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311313
2-[[[2-(2,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111965774

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111311567) is 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NCCCSc1ccc(F)cc1.I.
What is the InChIKey of 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is TWLVSGDZEYRMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4OS.HI/c1-4-18-16(20-12-15(22)21(2)3)19-10-5-11-23-14-8-6-13(17)7-9-14;/h6-9H,4-5,10-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111311567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).