N-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine

C20H26N2S — CID 135280845

IUPACN-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine
SMILESC=Nc1ccccc1CCc1ccc(C(CCCC)NS)cc1
InChIInChI=1S/C20H26N2S/c1-3-4-8-20(22-23)18-14-11-16(12-15-18)10-13-17-7-5-6-9-19(17)21-2/h5-7,9,11-12,14-15,20,22-23H,2-4,8,10,13H2,1H3
InChIKeyWHFUIVQVIUEXCP-UHFFFAOYSA-N
MW326.51 g/mol
LogP5.47
Rot. Bonds9

About N-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine

N-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine (PubChem CID 135280845) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine
PubChem CID135280845
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC NameN-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine
SMILESC=Nc1ccccc1CCc1ccc(C(CCCC)NS)cc1
InChIInChI=1S/C20H26N2S/c1-3-4-8-20(22-23)18-14-11-16(12-15-18)10-13-17-7-5-6-9-19(17)21-2/h5-7,9,11-12,14-15,20,22-23H,2-4,8,10,13H2,1H3
InChIKeyWHFUIVQVIUEXCP-UHFFFAOYSA-N
XLogP5.47
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-(2-methylphenyl)butyl]phenyl]methanimine
CID 170097315
(1S)-N-methyl-1-phenylpentan-1-amine
CID 86314170
N-ethyl-1-(4-ethylphenyl)pentan-1-amine
CID 43491414
[(1S)-1-phenylpentyl]hydrazine
CID 124537681
1-phenylheptan-3-ol
CID 10420110
1-(4-butylphenyl)-N-ethyl-4-methylpentan-1-amine
CID 43491199
1-(4-butylphenyl)-4-methyl-N-propylpentan-1-amine
CID 43496397
[4-[(1-phenylpentylamino)methyl]phenyl]methanol
CID 107230172
N-(1-phenylpentyl)aniline;hydrochloride
CID 44887283
N-pentan-3-yl-1-phenylpentan-1-amine
CID 43756569
1-[4-(2-methoxyethyl)phenyl]-N-methylnonan-1-amine
CID 65450078
bis(4-butylphenyl)methylphosphane
CID 90110025

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine?
The IUPAC name of N-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine (CID 135280845) is N-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine.
What is the SMILES notation for N-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine?
The canonical SMILES for N-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine is C=Nc1ccccc1CCc1ccc(C(CCCC)NS)cc1.
What is the InChIKey of N-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine?
The InChIKey is WHFUIVQVIUEXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-3-4-8-20(22-23)18-14-11-16(12-15-18)10-13-17-7-5-6-9-19(17)21-2/h5-7,9,11-12,14-15,20,22-23H,2-4,8,10,13H2,1H3.
What are the key properties of N-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine?
N-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine has a molecular weight of 326.51 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-(methylideneamino)phenyl]ethyl]phenyl]pentyl]thiohydroxylamine is sourced from PubChem (CID 135280845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).