(4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate

C15H14F3N3OS — CID 6340052

IUPAC(4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCOc1ccnc(CS/C(N)=N/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H14F3N3OS/c1-22-13-5-6-20-12(8-13)9-23-14(19)21-11-4-2-3-10(7-11)15(16,17)18/h2-8H,9H2,1H3,(H2,19,21)
InChIKeyFUUPKHGOBXZVGE-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.99
Rot. Bonds4

About (4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate

(4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 6340052) has the molecular formula C15H14F3N3OS and a molecular weight of 341.36 g/mol. Its IUPAC name is (4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Name(4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID6340052
Molecular FormulaC15H14F3N3OS
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name(4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCOc1ccnc(CS/C(N)=N/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H14F3N3OS/c1-22-13-5-6-20-12(8-13)9-23-14(19)21-11-4-2-3-10(7-11)15(16,17)18/h2-8H,9H2,1H3,(H2,19,21)
InChIKeyFUUPKHGOBXZVGE-UHFFFAOYSA-N
XLogP3.99
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-pyridinyl)methyl N-(2-methoxyphenyl)imidothiocarbamate
CID 9549636
(4-methoxy-2-pyridinyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride
CID 9549755
(4-methoxypyridin-2-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 5083134
(4-methoxypyridin-2-yl)methyl N'-(3-fluorophenyl)carbamimidothioate
CID 6340048
pyridin-2-ylmethyl N'-(4-methoxyphenyl)carbamimidothioate;hydrochloride
CID 15945648
3-Methyl-2-(methylsulfinylmethyl)-4-(2,2,2-trifluoroethoxy)pyridine
CID 162700532
(4-methoxypyridin-2-yl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 6340046
(4-methoxypyridin-2-yl)methyl N'-(4-fluorophenyl)carbamimidothioate
CID 6340050
2-pyridinylmethyl N-(4-methoxyphenyl)imidothiocarbamate
CID 4194424
Smssf-0147390
CID 6340047
3-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-N,N-dimethylaniline
CID 84591765
2-[2-Fluoro-5-(4-methoxy-2-pyridinyl)phenyl]guanidine
CID 18667501

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of (4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate (CID 6340052) is (4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for (4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for (4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate is COc1ccnc(CS/C(N)=N/c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is FUUPKHGOBXZVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3OS/c1-22-13-5-6-20-12(8-13)9-23-14(19)21-11-4-2-3-10(7-11)15(16,17)18/h2-8H,9H2,1H3,(H2,19,21).
What are the key properties of (4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
(4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 341.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-pyridinyl)methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 6340052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).