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

C25H23ClF3N3O3S — CID 118576964

IUPAC(2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate
SMILESCOc1ccc(N(C)C(=O)C/N=C(/Nc2ccc(F)c(Cl)c2)SCc2c(F)cccc2F)cc1OC
InChIInChI=1S/C25H23ClF3N3O3S/c1-32(16-8-10-22(34-2)23(12-16)35-3)24(33)13-30-25(31-15-7-9-21(29)18(26)11-15)36-14-17-19(27)5-4-6-20(17)28/h4-12H,13-14H2,1-3H3,(H,30,31)
InChIKeyGYSLGYBYFYSEGZ-UHFFFAOYSA-N
MW537.99 g/mol
LogP6.14
Rot. Bonds8

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

(2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate (PubChem CID 118576964) has the molecular formula C25H23ClF3N3O3S and a molecular weight of 537.99 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate
PubChem CID118576964
Molecular FormulaC25H23ClF3N3O3S
Molecular Weight537.99 g/mol
Exact Mass537.11
IUPAC Name(2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate
SMILESCOc1ccc(N(C)C(=O)C/N=C(/Nc2ccc(F)c(Cl)c2)SCc2c(F)cccc2F)cc1OC
InChIInChI=1S/C25H23ClF3N3O3S/c1-32(16-8-10-22(34-2)23(12-16)35-3)24(33)13-30-25(31-15-7-9-21(29)18(26)11-15)36-14-17-19(27)5-4-6-20(17)28/h4-12H,13-14H2,1-3H3,(H,30,31)
InChIKeyGYSLGYBYFYSEGZ-UHFFFAOYSA-N
XLogP6.14
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.99
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate
CID 118576920
9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate
CID 126673470
1-(3-chloro-4-methoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 111032792
N-(3-chloro-4-methoxyphenyl)-N'-(2,6-difluorophenyl)propanediamide
CID 108955436
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
N-(3,4-dimethoxyphenyl)-N,3,3-trimethylbutanamide
CID 110425453
3-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111819592
N-(3-chloro-4-fluorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 1022058
4-[(3-chloro-4-fluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 17377810
2-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 9165979
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 43899720
N'-(3-chloro-4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44998409

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate?
The IUPAC name of (2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate (CID 118576964) is (2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate.
What is the SMILES notation for (2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate?
The canonical SMILES for (2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate is COc1ccc(N(C)C(=O)C/N=C(/Nc2ccc(F)c(Cl)c2)SCc2c(F)cccc2F)cc1OC.
What is the InChIKey of (2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate?
The InChIKey is GYSLGYBYFYSEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3S/c1-32(16-8-10-22(34-2)23(12-16)35-3)24(33)13-30-25(31-15-7-9-21(29)18(26)11-15)36-14-17-19(27)5-4-6-20(17)28/h4-12H,13-14H2,1-3H3,(H,30,31).
What are the key properties of (2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate?
(2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate has a molecular weight of 537.99 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate is sourced from PubChem (CID 118576964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).