N'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C19H22ClF2N3S — CID 142322773

IUPACN'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(N(C)c2cccc(SC(F)F)c2)cc1Cl
InChIInChI=1S/C19H22ClF2N3S/c1-5-24(3)12-23-17-9-13(2)18(11-16(17)20)25(4)14-7-6-8-15(10-14)26-19(21)22/h6-12,19H,5H2,1-4H3/b23-12+
InChIKeyXPSKEDQMLMEPBB-FSJBWODESA-N
MW397.92 g/mol
LogP6.34
Rot. Bonds7

About N'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 142322773) has the molecular formula C19H22ClF2N3S and a molecular weight of 397.92 g/mol. Its IUPAC name is N'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID142322773
Molecular FormulaC19H22ClF2N3S
Molecular Weight397.92 g/mol
Exact Mass397.12
IUPAC NameN'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(N(C)c2cccc(SC(F)F)c2)cc1Cl
InChIInChI=1S/C19H22ClF2N3S/c1-5-24(3)12-23-17-9-13(2)18(11-16(17)20)25(4)14-7-6-8-15(10-14)26-19(21)22/h6-12,19H,5H2,1-4H3/b23-12+
InChIKeyXPSKEDQMLMEPBB-FSJBWODESA-N
XLogP6.34
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.92
LogP ≤ 56.34
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 142322773) is N'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(N(C)c2cccc(SC(F)F)c2)cc1Cl.
What is the InChIKey of N'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is XPSKEDQMLMEPBB-FSJBWODESA-N. The full InChI is InChI=1S/C19H22ClF2N3S/c1-5-24(3)12-23-17-9-13(2)18(11-16(17)20)25(4)14-7-6-8-15(10-14)26-19(21)22/h6-12,19H,5H2,1-4H3/b23-12+.
What are the key properties of N'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 397.92 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-[3-(difluoromethylsulfanyl)-N-methylanilino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 142322773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).