N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide

C20H30F3IN4OS — CID 110038968

IUPACN,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCSc1ccccc1)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C20H29F3N4OS.HI/c1-27(2)18(28)14-25-19(24-11-12-29-17-9-4-3-5-10-17)26-16-8-6-7-15(13-16)20(21,22)23;/h3-5,9-10,15-16H,6-8,11-14H2,1-2H3,(H2,24,25,26);1H
InChIKeyIPUXTJIHYMRZOZ-UHFFFAOYSA-N
MW558.45 g/mol
LogP4.14
Rot. Bonds7

About N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110038968) has the molecular formula C20H30F3IN4OS and a molecular weight of 558.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
PubChem CID110038968
Molecular FormulaC20H30F3IN4OS
Molecular Weight558.45 g/mol
Exact Mass558.11
IUPAC NameN,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCSc1ccccc1)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C20H29F3N4OS.HI/c1-27(2)18(28)14-25-19(24-11-12-29-17-9-4-3-5-10-17)26-16-8-6-7-15(13-16)20(21,22)23;/h3-5,9-10,15-16H,6-8,11-14H2,1-2H3,(H2,24,25,26);1H
InChIKeyIPUXTJIHYMRZOZ-UHFFFAOYSA-N
XLogP4.14
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.45
LogP ≤ 54.14
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,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038944
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[(4-propan-2-yloxycyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048786
2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111766713
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040424
2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111493725
2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040482
2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040745
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(propan-2-ylamino)methylidene]amino]acetamide
CID 111751683
N,N-dimethyl-2-[[[(3-methylcyclohexyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide
CID 110039543
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide
CID 110038941
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide
CID 109392615
N,N-dimethyl-2-[[(pentylamino)-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 111765955

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide (CID 110038968) is N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCSc1ccccc1)NC1CCCC(C(F)(F)F)C1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is IPUXTJIHYMRZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4OS.HI/c1-27(2)18(28)14-25-19(24-11-12-29-17-9-4-3-5-10-17)26-16-8-6-7-15(13-16)20(21,22)23;/h3-5,9-10,15-16H,6-8,11-14H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 558.45 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110038968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).