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

C20H23N3S — CID 162391878

IUPACN'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCc1cc(Sc2ccccc2C#N)c(C)cc1/N=C/N(C)CC
InChIInChI=1S/C20H23N3S/c1-5-16-12-20(24-19-10-8-7-9-17(19)13-21)15(3)11-18(16)22-14-23(4)6-2/h7-12,14H,5-6H2,1-4H3/b22-14+
InChIKeyWTJAXDWUHUTORQ-HYARGMPZSA-N
MW337.49 g/mol
LogP5.19
Rot. Bonds6

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

N'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 162391878) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is N'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID162391878
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC NameN'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCc1cc(Sc2ccccc2C#N)c(C)cc1/N=C/N(C)CC
InChIInChI=1S/C20H23N3S/c1-5-16-12-20(24-19-10-8-7-9-17(19)13-21)15(3)11-18(16)22-14-23(4)6-2/h7-12,14H,5-6H2,1-4H3/b22-14+
InChIKeyWTJAXDWUHUTORQ-HYARGMPZSA-N
XLogP5.19
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.49
LogP ≤ 55.19
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'-[2-chloro-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 162391810
N'-[5-bromo-4-(2-cyanophenyl)sulfinyl-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 162391860
N'-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-N-ethyl-N-methylmethanimidamide
CID 121318687
N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide
CID 71722739
N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 167445268
N'-[2-(aminomethyl)-4-[(3-chlorophenyl)methyl]-5-cyanophenyl]-N-ethyl-N-methylmethanimidamide
CID 174951870
N-ethyl-N'-[5-fluoro-4-[2-(2-fluorophenyl)sulfanylacetyl]-2-methylphenyl]-N-methylmethanimidamide
CID 135363420
N'-(4-benzoyl-2,5-dimethylphenyl)-N-ethyl-N-methylmethanimidamide;hypochlorous acid
CID 118310253
2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
CID 91875705
N'-[2,5-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 118034859
N'-[2,5-dimethyl-4-[N-methyl-2-(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197787

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 162391878) is N'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCc1cc(Sc2ccccc2C#N)c(C)cc1/N=C/N(C)CC.
What is the InChIKey of N'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is WTJAXDWUHUTORQ-HYARGMPZSA-N. The full InChI is InChI=1S/C20H23N3S/c1-5-16-12-20(24-19-10-8-7-9-17(19)13-21)15(3)11-18(16)22-14-23(4)6-2/h7-12,14H,5-6H2,1-4H3/b22-14+.
What are the key properties of N'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 337.49 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-cyanophenyl)sulfanyl-2-ethyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 162391878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).