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

C15H14F3N3OS — CID 5083134

IUPAC(4-methoxy-2-pyridinyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCOc1ccnc(CS/C(N)=N/c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3OS/c1-22-11-6-7-20-10(8-11)9-23-14(19)21-13-5-3-2-4-12(13)15(16,17)18/h2-8H,9H2,1H3,(H2,19,21)
InChIKeyKZBDOOQOXRAPQK-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.99
Rot. Bonds4

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

(4-methoxy-2-pyridinyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 5083134) has the molecular formula C15H14F3N3OS and a molecular weight of 341.36 g/mol. Its IUPAC name is (4-methoxy-2-pyridinyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Name(4-methoxy-2-pyridinyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID5083134
Molecular FormulaC15H14F3N3OS
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name(4-methoxy-2-pyridinyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCOc1ccnc(CS/C(N)=N/c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3OS/c1-22-11-6-7-20-10(8-11)9-23-14(19)21-13-5-3-2-4-12(13)15(16,17)18/h2-8H,9H2,1H3,(H2,19,21)
InChIKeyKZBDOOQOXRAPQK-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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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-pyridinyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of (4-methoxy-2-pyridinyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate (CID 5083134) is (4-methoxy-2-pyridinyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for (4-methoxy-2-pyridinyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for (4-methoxy-2-pyridinyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate is COc1ccnc(CS/C(N)=N/c2ccccc2C(F)(F)F)c1.
What is the InChIKey of (4-methoxy-2-pyridinyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is KZBDOOQOXRAPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3OS/c1-22-11-6-7-20-10(8-11)9-23-14(19)21-13-5-3-2-4-12(13)15(16,17)18/h2-8H,9H2,1H3,(H2,19,21).
What are the key properties of (4-methoxy-2-pyridinyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
(4-methoxy-2-pyridinyl)methyl N'-[2-(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'-[2-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 5083134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).