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

C17H15F6N3OS — CID 72724760

IUPAC[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCc1c(OCC(F)(F)F)ccnc1CS/C(N)=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F6N3OS/c1-10-13(25-6-5-14(10)27-9-16(18,19)20)8-28-15(24)26-12-4-2-3-11(7-12)17(21,22)23/h2-7H,8-9H2,1H3,(H2,24,26)
InChIKeyIMEMSVAJLFENQH-UHFFFAOYSA-N
MW423.38 g/mol
LogP5.23
Rot. Bonds5

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

[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 72724760) has the molecular formula C17H15F6N3OS and a molecular weight of 423.38 g/mol. Its IUPAC name is [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Name[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID72724760
Molecular FormulaC17H15F6N3OS
Molecular Weight423.38 g/mol
Exact Mass423.08
IUPAC Name[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCc1c(OCC(F)(F)F)ccnc1CS/C(N)=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F6N3OS/c1-10-13(25-6-5-14(10)27-9-16(18,19)20)8-28-15(24)26-12-4-2-3-11(7-12)17(21,22)23/h2-7H,8-9H2,1H3,(H2,24,26)
InChIKeyIMEMSVAJLFENQH-UHFFFAOYSA-N
XLogP5.23
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.23
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'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate (CID 72724760) is [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate is Cc1c(OCC(F)(F)F)ccnc1CS/C(N)=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is IMEMSVAJLFENQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3OS/c1-10-13(25-6-5-14(10)27-9-16(18,19)20)8-28-15(24)26-12-4-2-3-11(7-12)17(21,22)23/h2-7H,8-9H2,1H3,(H2,24,26).
What are the key properties of [3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 423.38 g/mol, XLogP of 5.23, 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'-[3-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 72724760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).