methyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate

C9H9F3N2OS — CID 15166410

IUPACmethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate
SMILESCS/C(N)=N\c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H9F3N2OS/c1-16-8(13)14-6-2-4-7(5-3-6)15-9(10,11)12/h2-5H,1H3,(H2,13,14)
InChIKeyMLEUTZBKCUKCJE-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.89
Rot. Bonds2

About methyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate

methyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate (PubChem CID 15166410) has the molecular formula C9H9F3N2OS and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate
PubChem CID15166410
Molecular FormulaC9H9F3N2OS
Molecular Weight250.25 g/mol
Exact Mass250.04
IUPAC Namemethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate
SMILESCS/C(N)=N\c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H9F3N2OS/c1-16-8(13)14-6-2-4-7(5-3-6)15-9(10,11)12/h2-5H,1H3,(H2,13,14)
InChIKeyMLEUTZBKCUKCJE-UHFFFAOYSA-N
XLogP2.89
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate (CID 15166410) is methyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate is CS/C(N)=N\c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate?
The InChIKey is MLEUTZBKCUKCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c1-16-8(13)14-6-2-4-7(5-3-6)15-9(10,11)12/h2-5H,1H3,(H2,13,14).
What are the key properties of methyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate?
methyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate has a molecular weight of 250.25 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 15166410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).