(2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate

C24H22F3N3O2S — CID 118577059

IUPAC(2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate
SMILESCOc1cccc(N(C)C(=O)C/N=C(/Nc2ccc(F)cc2)SCc2c(F)cccc2F)c1
InChIInChI=1S/C24H22F3N3O2S/c1-30(18-5-3-6-19(13-18)32-2)23(31)14-28-24(29-17-11-9-16(25)10-12-17)33-15-20-21(26)7-4-8-22(20)27/h3-13H,14-15H2,1-2H3,(H,28,29)
InChIKeyIMBBCJCUULNGPS-UHFFFAOYSA-N
MW473.52 g/mol
LogP5.48
Rot. Bonds7

About (2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate

(2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate (PubChem CID 118577059) has the molecular formula C24H22F3N3O2S and a molecular weight of 473.52 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate
PubChem CID118577059
Molecular FormulaC24H22F3N3O2S
Molecular Weight473.52 g/mol
Exact Mass473.14
IUPAC Name(2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate
SMILESCOc1cccc(N(C)C(=O)C/N=C(/Nc2ccc(F)cc2)SCc2c(F)cccc2F)c1
InChIInChI=1S/C24H22F3N3O2S/c1-30(18-5-3-6-19(13-18)32-2)23(31)14-28-24(29-17-11-9-16(25)10-12-17)33-15-20-21(26)7-4-8-22(20)27/h3-13H,14-15H2,1-2H3,(H,28,29)
InChIKeyIMBBCJCUULNGPS-UHFFFAOYSA-N
XLogP5.48
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate?
The IUPAC name of (2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate (CID 118577059) is (2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate.
What is the SMILES notation for (2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate?
The canonical SMILES for (2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate is COc1cccc(N(C)C(=O)C/N=C(/Nc2ccc(F)cc2)SCc2c(F)cccc2F)c1.
What is the InChIKey of (2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate?
The InChIKey is IMBBCJCUULNGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2S/c1-30(18-5-3-6-19(13-18)32-2)23(31)14-28-24(29-17-11-9-16(25)10-12-17)33-15-20-21(26)7-4-8-22(20)27/h3-13H,14-15H2,1-2H3,(H,28,29).
What are the key properties of (2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate?
(2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate has a molecular weight of 473.52 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate is sourced from PubChem (CID 118577059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).