N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

C21H29BrN4OS — CID 135381449

IUPACN'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(N=S(=O)(CCC(C)C)c2ccccc2)nc1C
InChIInChI=1S/C21H29BrN4OS/c1-6-26(5)15-23-20-14-19(22)21(24-17(20)4)25-28(27,13-12-16(2)3)18-10-8-7-9-11-18/h7-11,14-16H,6,12-13H2,1-5H3/b23-15+
InChIKeyJRWXBHCOBIJVLG-HZHRSRAPSA-N
MW465.46 g/mol
LogP5.97
Rot. Bonds8

About N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 135381449) has the molecular formula C21H29BrN4OS and a molecular weight of 465.46 g/mol. Its IUPAC name is N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID135381449
Molecular FormulaC21H29BrN4OS
Molecular Weight465.46 g/mol
Exact Mass464.12
IUPAC NameN'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(N=S(=O)(CCC(C)C)c2ccccc2)nc1C
InChIInChI=1S/C21H29BrN4OS/c1-6-26(5)15-23-20-14-19(22)21(24-17(20)4)25-28(27,13-12-16(2)3)18-10-8-7-9-11-18/h7-11,14-16H,6,12-13H2,1-5H3/b23-15+
InChIKeyJRWXBHCOBIJVLG-HZHRSRAPSA-N
XLogP5.97
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 135381449) is N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(Br)c(N=S(=O)(CCC(C)C)c2ccccc2)nc1C.
What is the InChIKey of N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is JRWXBHCOBIJVLG-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H29BrN4OS/c1-6-26(5)15-23-20-14-19(22)21(24-17(20)4)25-28(27,13-12-16(2)3)18-10-8-7-9-11-18/h7-11,14-16H,6,12-13H2,1-5H3/b23-15+.
What are the key properties of N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 465.46 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-2-methyl-6-[(3-methylbutyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 135381449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).