methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate

C11H8Cl2F3N3OS — CID 169363676

IUPACmethyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(Cl)c(OC(F)(F)C(F)Cl)c1)NC#N
InChIInChI=1S/C11H8Cl2F3N3OS/c1-21-10(18-5-17)19-6-2-3-7(12)8(4-6)20-11(15,16)9(13)14/h2-4,9H,1H3,(H,18,19)
InChIKeyRKAWINXGHMBBKE-UHFFFAOYSA-N
MW358.17 g/mol
LogP4.27
Rot. Bonds4

About methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate

methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169363676) has the molecular formula C11H8Cl2F3N3OS and a molecular weight of 358.17 g/mol. Its IUPAC name is methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate
PubChem CID169363676
Molecular FormulaC11H8Cl2F3N3OS
Molecular Weight358.17 g/mol
Exact Mass356.97
IUPAC Namemethyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(Cl)c(OC(F)(F)C(F)Cl)c1)NC#N
InChIInChI=1S/C11H8Cl2F3N3OS/c1-21-10(18-5-17)19-6-2-3-7(12)8(4-6)20-11(15,16)9(13)14/h2-4,9H,1H3,(H,18,19)
InChIKeyRKAWINXGHMBBKE-UHFFFAOYSA-N
XLogP4.27
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate 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

methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 90021843
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169360499
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate
CID 169363898
methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169360734
methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
CID 169360390
methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate
CID 169362849
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate
CID 169364103
methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363784

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate (CID 169363676) is methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(Cl)c(OC(F)(F)C(F)Cl)c1)NC#N.
What is the InChIKey of methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is RKAWINXGHMBBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F3N3OS/c1-21-10(18-5-17)19-6-2-3-7(12)8(4-6)20-11(15,16)9(13)14/h2-4,9H,1H3,(H,18,19).
What are the key properties of methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 358.17 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169363676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).