methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate

C11H10ClF2N3OS — CID 169363784

IUPACmethyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Cl)ccc1OCC(F)F)NC#N
InChIInChI=1S/C11H10ClF2N3OS/c1-19-11(16-6-15)17-8-4-7(12)2-3-9(8)18-5-10(13)14/h2-4,10H,5H2,1H3,(H,16,17)
InChIKeySRYYPURDWZGVHK-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.41
Rot. Bonds4

About methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate

methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169363784) has the molecular formula C11H10ClF2N3OS and a molecular weight of 305.74 g/mol. Its IUPAC name is methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate
PubChem CID169363784
Molecular FormulaC11H10ClF2N3OS
Molecular Weight305.74 g/mol
Exact Mass305.02
IUPAC Namemethyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Cl)ccc1OCC(F)F)NC#N
InChIInChI=1S/C11H10ClF2N3OS/c1-19-11(16-6-15)17-8-4-7(12)2-3-9(8)18-5-10(13)14/h2-4,10H,5H2,1H3,(H,16,17)
InChIKeySRYYPURDWZGVHK-UHFFFAOYSA-N
XLogP3.41
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.41
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'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate
CID 169364605
methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169362089
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169361269
methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate
CID 169363251
methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
CID 169363724
methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate
CID 169362186
methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate
CID 169363665
methyl N-cyano-N'-[5-fluoro-2-(oxetan-3-yloxy)phenyl]carbamimidothioate
CID 169360906
methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate
CID 169363271
methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate
CID 169362991
methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate
CID 169361785

Frequently Asked Questions

What is the IUPAC name of methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate (CID 169363784) is methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cc(Cl)ccc1OCC(F)F)NC#N.
What is the InChIKey of methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is SRYYPURDWZGVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N3OS/c1-19-11(16-6-15)17-8-4-7(12)2-3-9(8)18-5-10(13)14/h2-4,10H,5H2,1H3,(H,16,17).
What are the key properties of methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 305.74 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169363784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).