tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate

C21H19ClF3N3O2S — CID 118625213

IUPACtert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate
SMILESCS/C(=N\c1cc(Cl)c(-c2ccc(C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1)NC#N
InChIInChI=1S/C21H19ClF3N3O2S/c1-20(2,3)30-18(29)13-7-5-12(6-8-13)17-15(21(23,24)25)9-14(10-16(17)22)28-19(31-4)27-11-26/h5-10H,1-4H3,(H,27,28)
InChIKeyTWDQTJJFTSDAGJ-UHFFFAOYSA-N
MW469.92 g/mol
LogP6.40
Rot. Bonds3

About tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate

tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate (PubChem CID 118625213) has the molecular formula C21H19ClF3N3O2S and a molecular weight of 469.92 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate
PubChem CID118625213
Molecular FormulaC21H19ClF3N3O2S
Molecular Weight469.92 g/mol
Exact Mass469.08
IUPAC Nametert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate
SMILESCS/C(=N\c1cc(Cl)c(-c2ccc(C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1)NC#N
InChIInChI=1S/C21H19ClF3N3O2S/c1-20(2,3)30-18(29)13-7-5-12(6-8-13)17-15(21(23,24)25)9-14(10-16(17)22)28-19(31-4)27-11-26/h5-10H,1-4H3,(H,27,28)
InChIKeyTWDQTJJFTSDAGJ-UHFFFAOYSA-N
XLogP6.40
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 56.40
H-Bond Donors ≤ 51
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 tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 118625223
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 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate
CID 169362602
methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169360499
methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363676
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561
methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169360734
methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate
CID 169362329
tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate
CID 169364084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate (CID 118625213) is tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate is CS/C(=N\c1cc(Cl)c(-c2ccc(C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1)NC#N.
What is the InChIKey of tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate?
The InChIKey is TWDQTJJFTSDAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2S/c1-20(2,3)30-18(29)13-7-5-12(6-8-13)17-15(21(23,24)25)9-14(10-16(17)22)28-19(31-4)27-11-26/h5-10H,1-4H3,(H,27,28).
What are the key properties of tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate?
tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate has a molecular weight of 469.92 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 118625213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).