methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate

C20H18ClF3N4O2S2 — CID 118625223

IUPACmethyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Cl)c(-c2ccc(S(=O)(=O)NC3(C)CC3)cc2)c(C(F)(F)F)c1)NC#N
InChIInChI=1S/C20H18ClF3N4O2S2/c1-19(7-8-19)28-32(29,30)14-5-3-12(4-6-14)17-15(20(22,23)24)9-13(10-16(17)21)27-18(31-2)26-11-25/h3-6,9-10,28H,7-8H2,1-2H3,(H,26,27)
InChIKeyWFGQZVJXGODREX-UHFFFAOYSA-N
MW502.97 g/mol
LogP5.28
Rot. Bonds5

About methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate

methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 118625223) has the molecular formula C20H18ClF3N4O2S2 and a molecular weight of 502.97 g/mol. Its IUPAC name is methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
PubChem CID118625223
Molecular FormulaC20H18ClF3N4O2S2
Molecular Weight502.97 g/mol
Exact Mass502.05
IUPAC Namemethyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Cl)c(-c2ccc(S(=O)(=O)NC3(C)CC3)cc2)c(C(F)(F)F)c1)NC#N
InChIInChI=1S/C20H18ClF3N4O2S2/c1-19(7-8-19)28-32(29,30)14-5-3-12(4-6-14)17-15(20(22,23)24)9-13(10-16(17)21)27-18(31-2)26-11-25/h3-6,9-10,28H,7-8H2,1-2H3,(H,26,27)
InChIKeyWFGQZVJXGODREX-UHFFFAOYSA-N
XLogP5.28
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate with MolForge

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Related Compounds

tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate
CID 118625213
tert-butyl 4-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 118632531
tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
CID 118632533
tert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate
CID 158895560
methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 90021843
methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate
CID 169362380
methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate
CID 169364197
methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364307
methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363676
methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169360499
methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate
CID 169362386
methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate
CID 169363898

Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate (CID 118625223) is methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cc(Cl)c(-c2ccc(S(=O)(=O)NC3(C)CC3)cc2)c(C(F)(F)F)c1)NC#N.
What is the InChIKey of methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is WFGQZVJXGODREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S2/c1-19(7-8-19)28-32(29,30)14-5-3-12(4-6-14)17-15(20(22,23)24)9-13(10-16(17)21)27-18(31-2)26-11-25/h3-6,9-10,28H,7-8H2,1-2H3,(H,26,27).
What are the key properties of methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 502.97 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 118625223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).