methyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate

C10H7ClF3N3O2S2 — CID 90022334

IUPACmethyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(S(=O)(=O)C(F)(F)F)c(Cl)c1)NC#N
InChIInChI=1S/C10H7ClF3N3O2S2/c1-20-9(16-5-15)17-6-2-3-8(7(11)4-6)21(18,19)10(12,13)14/h2-4H,1H3,(H,16,17)
InChIKeyGQSNQGUZGNDAOC-UHFFFAOYSA-N
MW357.77 g/mol
LogP3.05
Rot. Bonds2

About methyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate

methyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 90022334) has the molecular formula C10H7ClF3N3O2S2 and a molecular weight of 357.77 g/mol. Its IUPAC name is methyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate
PubChem CID90022334
Molecular FormulaC10H7ClF3N3O2S2
Molecular Weight357.77 g/mol
Exact Mass356.96
IUPAC Namemethyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(S(=O)(=O)C(F)(F)F)c(Cl)c1)NC#N
InChIInChI=1S/C10H7ClF3N3O2S2/c1-20-9(16-5-15)17-6-2-3-8(7(11)4-6)21(18,19)10(12,13)14/h2-4H,1H3,(H,16,17)
InChIKeyGQSNQGUZGNDAOC-UHFFFAOYSA-N
XLogP3.05
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 53.05
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate (CID 90022334) is methyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(S(=O)(=O)C(F)(F)F)c(Cl)c1)NC#N.
What is the InChIKey of methyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is GQSNQGUZGNDAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3O2S2/c1-20-9(16-5-15)17-6-2-3-8(7(11)4-6)21(18,19)10(12,13)14/h2-4H,1H3,(H,16,17).
What are the key properties of methyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 357.77 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 90022334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).