methyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate

C13H13F2N3OS — CID 169362435

IUPACmethyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(F)c(OC2CCC2)c(F)c1)NC#N
InChIInChI=1S/C13H13F2N3OS/c1-20-13(17-7-16)18-8-5-10(14)12(11(15)6-8)19-9-3-2-4-9/h5-6,9H,2-4H2,1H3,(H,17,18)
InChIKeyQAKTZAYOFLQXET-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.32
Rot. Bonds3

About methyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate

methyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate (PubChem CID 169362435) has the molecular formula C13H13F2N3OS and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate
PubChem CID169362435
Molecular FormulaC13H13F2N3OS
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Namemethyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(F)c(OC2CCC2)c(F)c1)NC#N
InChIInChI=1S/C13H13F2N3OS/c1-20-13(17-7-16)18-8-5-10(14)12(11(15)6-8)19-9-3-2-4-9/h5-6,9H,2-4H2,1H3,(H,17,18)
InChIKeyQAKTZAYOFLQXET-UHFFFAOYSA-N
XLogP3.32
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.32
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-Ethyl-1-(4-methoxy-phenyl)-isothiourea; hydriodide
CID 8775930
1-[4-(Trifluoromethoxy)phenyl]-2-ethylisothiourea
CID 10825489
ethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate;hydrochloride
CID 21697829
Methyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate
CID 613502
methyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate
CID 660493
2-(4-Ethoxyphenyl)guanidine;hydrochloride
CID 56729561
N-(4-Ethoxyphenyl)imidodicarbonimidic diamide
CID 29671
ethyl N'-cyano-N-(4-ethoxyphenyl)imidothiocarbamate
CID 6342541
1-(4-Hexoxyphenyl)guanidine
CID 3012615
methyl N'-(4-methoxyphenyl)carbamimidothioate
CID 591153
methyl N'-cyano-N-[4-(difluoromethoxy)phenyl]imidothiocarbamate
CID 3651165
2-(4-Ethoxyphenyl)guanidine
CID 4428003

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate (CID 169362435) is methyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate is CS/C(=N\c1cc(F)c(OC2CCC2)c(F)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate?
The InChIKey is QAKTZAYOFLQXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3OS/c1-20-13(17-7-16)18-8-5-10(14)12(11(15)6-8)19-9-3-2-4-9/h5-6,9H,2-4H2,1H3,(H,17,18).
What are the key properties of methyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate?
methyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate has a molecular weight of 297.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate is sourced from PubChem (CID 169362435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).