N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide

C30H42F3N5S — CID 76691971

IUPACN'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCSCC(Nc1ccc(C(F)(F)F)cn1)/C(N)=N/C#N
InChIInChI=1S/C30H42F3N5S/c1-22(2)9-6-10-23(3)11-7-12-24(4)13-8-14-25(5)17-18-39-20-27(29(35)37-21-34)38-28-16-15-26(19-36-28)30(31,32)33/h9,11,13,15-17,19,27H,6-8,10,12,14,18,20H2,1-5H3,(H2,35,37)(H,36,38)
InChIKeyLWAHAWATKNRLRT-UHFFFAOYSA-N
MW561.76 g/mol
LogP8.60
Rot. Bonds16

About N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide

N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide (PubChem CID 76691971) has the molecular formula C30H42F3N5S and a molecular weight of 561.76 g/mol. Its IUPAC name is N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide.

Molecular Properties

Compound NameN'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
PubChem CID76691971
Molecular FormulaC30H42F3N5S
Molecular Weight561.76 g/mol
Exact Mass561.31
IUPAC NameN'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCSCC(Nc1ccc(C(F)(F)F)cn1)/C(N)=N/C#N
InChIInChI=1S/C30H42F3N5S/c1-22(2)9-6-10-23(3)11-7-12-24(4)13-8-14-25(5)17-18-39-20-27(29(35)37-21-34)38-28-16-15-26(19-36-28)30(31,32)33/h9,11,13,15-17,19,27H,6-8,10,12,14,18,20H2,1-5H3,(H2,35,37)(H,36,38)
InChIKeyLWAHAWATKNRLRT-UHFFFAOYSA-N
XLogP8.60
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.76
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide with MolForge

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Related Compounds

1-[3-(Trifluoromethyl)pyridin-2-yl]piperazine
CID 2777786
1-(5-Trifluoromethyl-pyridin-2-yl)-piperazine
CID 667618
(5S)-5-(2-methylsulfanylethyl)-1-(2-pyridin-3-ylethyl)-4,5-dihydroimidazol-2-amine
CID 135386337
N1-(5-(trifluoromethyl)pyridin-2-yl)propane-1,3-diamine
CID 2987976
N-(4,5-dihydro-1H-imidazol-2-yl)-5-methylpyridin-2-amine;hydrochloride
CID 118730400
N,N-dimethyl-1-phenyl-N'-[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
CID 4796542
3-methyl-N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyridin-2-amine
CID 2968945
N,N'-bis[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
CID 2325355
1-[5-(Trifluoromethyl)pyridin-2-yl]-1,4-diazepane
CID 2760779
(4S)-4-[2,4-difluoro-5-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 137654633
Pyridine, 5-trifluoromethyl-2-(4-thiomorpholyl)-
CID 600295
N-cyclopropyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbothioamide
CID 7995900

Frequently Asked Questions

What is the IUPAC name of N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
The IUPAC name of N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide (CID 76691971) is N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide.
What is the SMILES notation for N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
The canonical SMILES for N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCSCC(Nc1ccc(C(F)(F)F)cn1)/C(N)=N/C#N.
What is the InChIKey of N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
The InChIKey is LWAHAWATKNRLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F3N5S/c1-22(2)9-6-10-23(3)11-7-12-24(4)13-8-14-25(5)17-18-39-20-27(29(35)37-21-34)38-28-16-15-26(19-36-28)30(31,32)33/h9,11,13,15-17,19,27H,6-8,10,12,14,18,20H2,1-5H3,(H2,35,37)(H,36,38).
What are the key properties of N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide has a molecular weight of 561.76 g/mol, XLogP of 8.60, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylsulfanyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide is sourced from PubChem (CID 76691971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).