N-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide

C20H23F3N4O2S — CID 18788853

IUPACN-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide
SMILESCN(C)CCSCc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N4O2S/c1-27(2)9-10-30-12-13-3-6-15(7-4-13)29-17-8-5-14(18(28)26-19(24)25)11-16(17)20(21,22)23/h3-8,11H,9-10,12H2,1-2H3,(H4,24,25,26,28)
InChIKeyFXLLXPMYRLMQJJ-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.71
Rot. Bonds8

About N-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide (PubChem CID 18788853) has the molecular formula C20H23F3N4O2S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide
PubChem CID18788853
Molecular FormulaC20H23F3N4O2S
Molecular Weight440.49 g/mol
Exact Mass440.15
IUPAC NameN-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide
SMILESCN(C)CCSCc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N4O2S/c1-27(2)9-10-30-12-13-3-6-15(7-4-13)29-17-8-5-14(18(28)26-19(24)25)11-16(17)20(21,22)23/h3-8,11H,9-10,12H2,1-2H3,(H4,24,25,26,28)
InChIKeyFXLLXPMYRLMQJJ-UHFFFAOYSA-N
XLogP3.71
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide (CID 18788853) is N-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide is CN(C)CCSCc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide?
The InChIKey is FXLLXPMYRLMQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2S/c1-27(2)9-10-30-12-13-3-6-15(7-4-13)29-17-8-5-14(18(28)26-19(24)25)11-16(17)20(21,22)23/h3-8,11H,9-10,12H2,1-2H3,(H4,24,25,26,28).
What are the key properties of N-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide has a molecular weight of 440.49 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[4-[2-(dimethylamino)ethylsulfanylmethyl]phenoxy]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 18788853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).