methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate

C10H7ClF3N3OS — CID 169360499

IUPACmethyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(OC(F)(F)F)cc1Cl)NC#N
InChIInChI=1S/C10H7ClF3N3OS/c1-19-9(16-5-15)17-8-3-2-6(4-7(8)11)18-10(12,13)14/h2-4H,1H3,(H,16,17)
InChIKeyWELZJLHNAVRRDZ-UHFFFAOYSA-N
MW309.70 g/mol
LogP3.66
Rot. Bonds2

About methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate

methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169360499) has the molecular formula C10H7ClF3N3OS and a molecular weight of 309.70 g/mol. Its IUPAC name is methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
PubChem CID169360499
Molecular FormulaC10H7ClF3N3OS
Molecular Weight309.70 g/mol
Exact Mass309.00
IUPAC Namemethyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(OC(F)(F)F)cc1Cl)NC#N
InChIInChI=1S/C10H7ClF3N3OS/c1-19-9(16-5-15)17-8-3-2-6(4-7(8)11)18-10(12,13)14/h2-4H,1H3,(H,16,17)
InChIKeyWELZJLHNAVRRDZ-UHFFFAOYSA-N
XLogP3.66
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 169361604
methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate
CID 169363360
methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate
CID 169364391
methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363723
methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate
CID 169364190
methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 90021843
methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169364087
methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
CID 169360390
methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate
CID 169360996
methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate
CID 169360222
methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate
CID 169364495
methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363784

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate (CID 169360499) is methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(OC(F)(F)F)cc1Cl)NC#N.
What is the InChIKey of methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is WELZJLHNAVRRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3OS/c1-19-9(16-5-15)17-8-3-2-6(4-7(8)11)18-10(12,13)14/h2-4H,1H3,(H,16,17).
What are the key properties of methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 309.70 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).