(methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate

C25H22F5N3O6S2 — CID 123349101

IUPAC(methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate
SMILES[H]/N=C(\SN=C)N(Cc1ccc(OC)cc1OC)S(=O)(=O)c1cc(F)c(Oc2cc(OC)cc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C25H22F5N3O6S2/c1-32-40-24(31)33(13-14-5-6-16(36-2)10-21(14)38-4)41(34,35)23-12-19(26)22(11-20(23)27)39-18-8-15(25(28,29)30)7-17(9-18)37-3/h5-12,31H,1,13H2,2-4H3/b31-24-
InChIKeyNETRVCXIBVJEMN-QLTSDVKISA-N
MW619.59 g/mol
LogP6.28
Rot. Bonds10

About (methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate

(methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate (PubChem CID 123349101) has the molecular formula C25H22F5N3O6S2 and a molecular weight of 619.59 g/mol. Its IUPAC name is (methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Name(methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate
PubChem CID123349101
Molecular FormulaC25H22F5N3O6S2
Molecular Weight619.59 g/mol
Exact Mass619.09
IUPAC Name(methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate
SMILES[H]/N=C(\SN=C)N(Cc1ccc(OC)cc1OC)S(=O)(=O)c1cc(F)c(Oc2cc(OC)cc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C25H22F5N3O6S2/c1-32-40-24(31)33(13-14-5-6-16(36-2)10-21(14)38-4)41(34,35)23-12-19(26)22(11-20(23)27)39-18-8-15(25(28,29)30)7-17(9-18)37-3/h5-12,31H,1,13H2,2-4H3/b31-24-
InChIKeyNETRVCXIBVJEMN-QLTSDVKISA-N
XLogP6.28
TPSA110.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.59
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate with MolForge

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Related Compounds

ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate
CID 118342844
ethane;ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate
CID 144912707
2-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 47230621
4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
CID 68535595
[3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid
CID 176706482
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
2-[tert-butyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 79268622
ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate
CID 145483719
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 58042347
1-(2,4-dimethoxyphenyl)-N-methyl-N-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]methanamine
CID 118869781
N-[(2,4-dimethoxyphenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115257937
1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene
CID 166959832

Frequently Asked Questions

What is the IUPAC name of (methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate?
The IUPAC name of (methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate (CID 123349101) is (methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate.
What is the SMILES notation for (methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate?
The canonical SMILES for (methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate is [H]/N=C(\SN=C)N(Cc1ccc(OC)cc1OC)S(=O)(=O)c1cc(F)c(Oc2cc(OC)cc(C(F)(F)F)c2)cc1F.
What is the InChIKey of (methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate?
The InChIKey is NETRVCXIBVJEMN-QLTSDVKISA-N. The full InChI is InChI=1S/C25H22F5N3O6S2/c1-32-40-24(31)33(13-14-5-6-16(36-2)10-21(14)38-4)41(34,35)23-12-19(26)22(11-20(23)27)39-18-8-15(25(28,29)30)7-17(9-18)37-3/h5-12,31H,1,13H2,2-4H3/b31-24-.
What are the key properties of (methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate?
(methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate has a molecular weight of 619.59 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate is sourced from PubChem (CID 123349101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).