2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H24FIN4OS — CID 111286106

IUPAC2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C18H23FN4OS.HI/c1-22(2)17(24)12-21-18(20-11-16-8-5-9-25-16)23(3)13-14-6-4-7-15(19)10-14;/h4-10H,11-13H2,1-3H3,(H,20,21);1H
InChIKeyFXAXWPGHEQACBY-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.17
Rot. Bonds6

About 2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111286106) has the molecular formula C18H24FIN4OS and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111286106
Molecular FormulaC18H24FIN4OS
Molecular Weight490.39 g/mol
Exact Mass490.07
IUPAC Name2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C18H23FN4OS.HI/c1-22(2)17(24)12-21-18(20-11-16-8-5-9-25-16)23(3)13-14-6-4-7-15(19)10-14;/h4-10H,11-13H2,1-3H3,(H,20,21);1H
InChIKeyFXAXWPGHEQACBY-UHFFFAOYSA-N
XLogP3.17
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110049737
2-[[[(4-methoxyphenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111272559
N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110047364
2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111639173
N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110038818
2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037664
2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111541834
2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048077
2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363590
2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305994
2-[[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048078
2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111569298

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111286106) is 2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCc1cccs1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is FXAXWPGHEQACBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS.HI/c1-22(2)17(24)12-21-18(20-11-16-8-5-9-25-16)23(3)13-14-6-4-7-15(19)10-14;/h4-10H,11-13H2,1-3H3,(H,20,21);1H.
What are the key properties of 2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111286106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).