N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

C18H18BrN3OS — CID 162391860

IUPACN'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(S(=O)c2ccccc2C#N)cc1C
InChIInChI=1S/C18H18BrN3OS/c1-4-22(3)12-21-16-10-15(19)18(9-13(16)2)24(23)17-8-6-5-7-14(17)11-20/h5-10,12H,4H2,1-3H3/b21-12+
InChIKeyUGUNKZWYUKNQEF-CIAFOILYSA-N
MW404.33 g/mol
LogP4.41
Rot. Bonds5

About N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 162391860) has the molecular formula C18H18BrN3OS and a molecular weight of 404.33 g/mol. Its IUPAC name is N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID162391860
Molecular FormulaC18H18BrN3OS
Molecular Weight404.33 g/mol
Exact Mass403.04
IUPAC NameN'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(S(=O)c2ccccc2C#N)cc1C
InChIInChI=1S/C18H18BrN3OS/c1-4-22(3)12-21-16-10-15(19)18(9-13(16)2)24(23)17-8-6-5-7-14(17)11-20/h5-10,12H,4H2,1-3H3/b21-12+
InChIKeyUGUNKZWYUKNQEF-CIAFOILYSA-N
XLogP4.41
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[(2-cyanophenyl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 139558679
N'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 162391878
N'-[4-(2-bromoanilino)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197869
N'-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-N-ethyl-N-methylmethanimidamide
CID 121318687
N'-[2-cyclopropyl-4-(2-fluorophenyl)sulfinyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 162391792
N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 167445268
N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 68589913
N'-[2,5-dimethyl-4-[N-methyl-2-(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197787
2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile
CID 23451790
N'-[3-[(3-cyanophenyl)methyl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 154647984
N'-[4-[2-(4-tert-butylphenyl)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 170655932
N'-[2-(aminomethyl)-4-[(3-chlorophenyl)methyl]-5-cyanophenyl]-N-ethyl-N-methylmethanimidamide
CID 174951870

Frequently Asked Questions

What is the IUPAC name of N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 162391860) is N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(Br)c(S(=O)c2ccccc2C#N)cc1C.
What is the InChIKey of N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is UGUNKZWYUKNQEF-CIAFOILYSA-N. The full InChI is InChI=1S/C18H18BrN3OS/c1-4-22(3)12-21-16-10-15(19)18(9-13(16)2)24(23)17-8-6-5-7-14(17)11-20/h5-10,12H,4H2,1-3H3/b21-12+.
What are the key properties of N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 404.33 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 162391860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).