[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate

C16H15F4N3OS — CID 72725670

IUPAC[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate
SMILESCc1c(OCC(F)(F)F)ccnc1CS/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C16H15F4N3OS/c1-10-13(22-7-6-14(10)24-9-16(18,19)20)8-25-15(21)23-12-4-2-11(17)3-5-12/h2-7H,8-9H2,1H3,(H2,21,23)
InChIKeyDXWWSZVRKONADD-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.35
Rot. Bonds5

About [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate

[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate (PubChem CID 72725670) has the molecular formula C16H15F4N3OS and a molecular weight of 373.38 g/mol. Its IUPAC name is [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Name[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate
PubChem CID72725670
Molecular FormulaC16H15F4N3OS
Molecular Weight373.38 g/mol
Exact Mass373.09
IUPAC Name[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate
SMILESCc1c(OCC(F)(F)F)ccnc1CS/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C16H15F4N3OS/c1-10-13(22-7-6-14(10)24-9-16(18,19)20)8-25-15(21)23-12-4-2-11(17)3-5-12/h2-7H,8-9H2,1H3,(H2,21,23)
InChIKeyDXWWSZVRKONADD-UHFFFAOYSA-N
XLogP4.35
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.35
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 [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate?
The IUPAC name of [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate (CID 72725670) is [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate.
What is the SMILES notation for [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate?
The canonical SMILES for [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate is Cc1c(OCC(F)(F)F)ccnc1CS/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate?
The InChIKey is DXWWSZVRKONADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3OS/c1-10-13(22-7-6-14(10)24-9-16(18,19)20)8-25-15(21)23-12-4-2-11(17)3-5-12/h2-7H,8-9H2,1H3,(H2,21,23).
What are the key properties of [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate?
[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate has a molecular weight of 373.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-(4-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 72725670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).