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

C10H11F3N2OS — CID 10825489

IUPACethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate
SMILESCCS/C(N)=N\c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2OS/c1-2-17-9(14)15-7-3-5-8(6-4-7)16-10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
InChIKeyLDRUFSWQOURAKN-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.28
Rot. Bonds3

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

ethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate (PubChem CID 10825489) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is ethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate
PubChem CID10825489
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Nameethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate
SMILESCCS/C(N)=N\c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2OS/c1-2-17-9(14)15-7-3-5-8(6-4-7)16-10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
InChIKeyLDRUFSWQOURAKN-UHFFFAOYSA-N
XLogP3.28
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.28
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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Related Compounds

2-(4-Methoxyphenyl)guanidine
CID 3621644
4,5-Dihydro-N-(4-methoxyphenyl)-5-methyl-2-thiazolamine
CID 613778
p-Methoxyphenylbiguanide
CID 20983
2-(P-Anisidino)-2-thiazoline
CID 291787
1-(Difluoromethoxy)-4-isothiocyanatobenzene
CID 2063495
N-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2732853
2-Ethyl-1-(4-methoxy-phenyl)-isothiourea; hydriodide
CID 8775930
2-Ethyl-1-(2-methoxy-phenyl)-isothiourea; hydrochloride
CID 8776467
2-Ethyl-1-(4-phenoxy-phenyl)-isothiourea; hydriodide
CID 9816945
2-Ethyl-1-(4-hydroxy-phenyl)-isothiourea; hydriodide
CID 10607934
2-Ethyl-1-(3-methoxy-phenyl)-isothiourea; hydriodide
CID 10608524
ethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate;hydrochloride
CID 21697829

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate?
The IUPAC name of ethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate (CID 10825489) is ethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate.
What is the SMILES notation for ethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate?
The canonical SMILES for ethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate is CCS/C(N)=N\c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate?
The InChIKey is LDRUFSWQOURAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c1-2-17-9(14)15-7-3-5-8(6-4-7)16-10(11,12)13/h3-6H,2H2,1H3,(H2,14,15).
What are the key properties of ethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate?
ethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate has a molecular weight of 264.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[4-(trifluoromethoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 10825489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).