N,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine

C25H34F6N4S2 — CID 45271271

IUPACN,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine
SMILESFC(F)(F)Sc1ccc(CNCCCNCCCNCCCNCc2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H34F6N4S2/c26-24(27,28)36-22-8-4-20(5-9-22)18-34-16-2-14-32-12-1-13-33-15-3-17-35-19-21-6-10-23(11-7-21)37-25(29,30)31/h4-11,32-35H,1-3,12-19H2
InChIKeyYLZUJWFZVZSOSK-UHFFFAOYSA-N
MW568.70 g/mol
LogP6.14
Rot. Bonds18

About N,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine

N,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine (PubChem CID 45271271) has the molecular formula C25H34F6N4S2 and a molecular weight of 568.70 g/mol. Its IUPAC name is N,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine
PubChem CID45271271
Molecular FormulaC25H34F6N4S2
Molecular Weight568.70 g/mol
Exact Mass568.21
IUPAC NameN,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine
SMILESFC(F)(F)Sc1ccc(CNCCCNCCCNCCCNCc2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H34F6N4S2/c26-24(27,28)36-22-8-4-20(5-9-22)18-34-16-2-14-32-12-1-13-33-15-3-17-35-19-21-6-10-23(11-7-21)37-25(29,30)31/h4-11,32-35H,1-3,12-19H2
InChIKeyYLZUJWFZVZSOSK-UHFFFAOYSA-N
XLogP6.14
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[6-[(2-methylsulfanylphenyl)methylamino]hexyl]octane-1,8-diamine
CID 44380611
N-methyl(2-(4-(trifluoromethyl)phenylthio)phenyl)methanamine
CID 44568750
N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride
CID 45262579
1-[4-(trifluoromethylsulfanyl)phenyl]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 145978898
N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791334
Benzenemethanamine, N-ethyl-4-((phenylmethyl)thio)-, hydrochloride
CID 3043270
N'-[(2-fluorophenyl)methyl]-N-[2-[2-[6-[(2-fluorophenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine
CID 13500910
N'-[(3-fluorophenyl)methyl]-N-[2-[2-[6-[(3-fluorophenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine
CID 13500912
N'-[(4-fluorophenyl)methyl]-N-[2-[2-[6-[(4-fluorophenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine
CID 13500914
N'-[(2-methylsulfanylphenyl)methyl]-N-[2-[2-[6-[(2-methylsulfanylphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine
CID 13500930
1-phenyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 28435445
N-Benzyl-(4-methylthioamphetamine)
CID 44590833

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine?
The IUPAC name of N,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine (CID 45271271) is N,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine.
What is the SMILES notation for N,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine?
The canonical SMILES for N,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine is FC(F)(F)Sc1ccc(CNCCCNCCCNCCCNCc2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of N,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine?
The InChIKey is YLZUJWFZVZSOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F6N4S2/c26-24(27,28)36-22-8-4-20(5-9-22)18-34-16-2-14-32-12-1-13-33-15-3-17-35-19-21-6-10-23(11-7-21)37-25(29,30)31/h4-11,32-35H,1-3,12-19H2.
What are the key properties of N,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine?
N,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine has a molecular weight of 568.70 g/mol, XLogP of 6.14, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine is sourced from PubChem (CID 45271271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).