methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate

C16H13ClFN3OS — CID 169364391

IUPACmethyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(OCc2cccc(F)c2)cc1Cl)NC#N
InChIInChI=1S/C16H13ClFN3OS/c1-23-16(20-10-19)21-15-6-5-13(8-14(15)17)22-9-11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,20,21)
InChIKeyGNKBNLMZDMUHCC-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.48
Rot. Bonds4

About methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate

methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate (PubChem CID 169364391) has the molecular formula C16H13ClFN3OS and a molecular weight of 349.82 g/mol. Its IUPAC name is methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate
PubChem CID169364391
Molecular FormulaC16H13ClFN3OS
Molecular Weight349.82 g/mol
Exact Mass349.05
IUPAC Namemethyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(OCc2cccc(F)c2)cc1Cl)NC#N
InChIInChI=1S/C16H13ClFN3OS/c1-23-16(20-10-19)21-15-6-5-13(8-14(15)17)22-9-11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,20,21)
InChIKeyGNKBNLMZDMUHCC-UHFFFAOYSA-N
XLogP4.48
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.48
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

2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168608415
2-chloro-5-[(3-fluorophenyl)methoxy]aniline
CID 39355675
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
CID 169360390
1,2-difluoro-4-[(3-fluorophenyl)methoxy]benzene
CID 112788397
methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate
CID 169361180
[4-[(3-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 83139837
1-(chloromethyl)-4-[(3-fluorophenyl)methoxy]benzene
CID 29038126
[4-[(3-fluorophenyl)methoxy]phenyl]methanol
CID 887902
methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
CID 169360531
N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 82727587
ethane;1-ethyl-3-[(3-fluorophenyl)methoxy]benzene
CID 176690950

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate (CID 169364391) is methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(OCc2cccc(F)c2)cc1Cl)NC#N.
What is the InChIKey of methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate?
The InChIKey is GNKBNLMZDMUHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3OS/c1-23-16(20-10-19)21-15-6-5-13(8-14(15)17)22-9-11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate?
methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate has a molecular weight of 349.82 g/mol, XLogP of 4.48, 4 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-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169364391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).