2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H26FIN4OS — CID 111639173

IUPAC2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C20H25FN4OS.HI/c1-25(2)18(26)13-23-19(22-12-17-7-4-10-27-17)24-14-20(8-9-20)15-5-3-6-16(21)11-15;/h3-7,10-11H,8-9,12-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyMUKSPIGWWYARCO-UHFFFAOYSA-N
MW516.42 g/mol
LogP3.36
Rot. Bonds7

About 2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111639173) has the molecular formula C20H26FIN4OS and a molecular weight of 516.42 g/mol. Its IUPAC name is 2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111639173
Molecular FormulaC20H26FIN4OS
Molecular Weight516.42 g/mol
Exact Mass516.09
IUPAC Name2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C20H25FN4OS.HI/c1-25(2)18(26)13-23-19(22-12-17-7-4-10-27-17)24-14-20(8-9-20)15-5-3-6-16(21)11-15;/h3-7,10-11H,8-9,12-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyMUKSPIGWWYARCO-UHFFFAOYSA-N
XLogP3.36
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
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-[[[(1-thiophen-2-ylcyclohexyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111637354
2-[[ethylamino-[[1-(3-fluorophenyl)cyclohexyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364683
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043582
2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111286106
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111638687
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
2-[[ethylamino-[[1-(4-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111366128
2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111569298
N,N-dimethyl-2-[[(prop-2-enylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110982281
N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111363793
N'-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N-(thiophen-2-ylmethyl)oxamide
CID 42335583

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111639173) is 2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCc1cccs1)NCC1(c2cccc(F)c2)CC1.I.
What is the InChIKey of 2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is MUKSPIGWWYARCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4OS.HI/c1-25(2)18(26)13-23-19(22-12-17-7-4-10-27-17)24-14-20(8-9-20)15-5-3-6-16(21)11-15;/h3-7,10-11H,8-9,12-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 516.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111639173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).