N-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine

C13H26IN3S — CID 146274256

IUPACN-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine
SMILESC=NC(C)(CN1CCN(I)CC1)CC(C)(C)SC
InChIInChI=1S/C13H26IN3S/c1-12(2,18-5)10-13(3,15-4)11-16-6-8-17(14)9-7-16/h4,6-11H2,1-3,5H3
InChIKeyXFQNZBVKFWOZIR-UHFFFAOYSA-N
MW383.34 g/mol
LogP2.94
Rot. Bonds6

About N-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine

N-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine (PubChem CID 146274256) has the molecular formula C13H26IN3S and a molecular weight of 383.34 g/mol. Its IUPAC name is N-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine.

Molecular Properties

Compound NameN-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine
PubChem CID146274256
Molecular FormulaC13H26IN3S
Molecular Weight383.34 g/mol
Exact Mass383.09
IUPAC NameN-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine
SMILESC=NC(C)(CN1CCN(I)CC1)CC(C)(C)SC
InChIInChI=1S/C13H26IN3S/c1-12(2,18-5)10-13(3,15-4)11-16-6-8-17(14)9-7-16/h4,6-11H2,1-3,5H3
InChIKeyXFQNZBVKFWOZIR-UHFFFAOYSA-N
XLogP2.94
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine?
The IUPAC name of N-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine (CID 146274256) is N-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine.
What is the SMILES notation for N-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine?
The canonical SMILES for N-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine is C=NC(C)(CN1CCN(I)CC1)CC(C)(C)SC.
What is the InChIKey of N-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine?
The InChIKey is XFQNZBVKFWOZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26IN3S/c1-12(2,18-5)10-13(3,15-4)11-16-6-8-17(14)9-7-16/h4,6-11H2,1-3,5H3.
What are the key properties of N-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine?
N-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine has a molecular weight of 383.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-iodopiperazin-1-yl)-2,4-dimethyl-4-methylsulfanylpentan-2-yl]methanimine is sourced from PubChem (CID 146274256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).