ethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate

C10H11F3N4OS — CID 87908301

IUPACethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate
SMILESCCNS/C(N)=N/C(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C10H11F3N4OS/c1-2-16-19-9(14)17-8(18)6-5-15-4-3-7(6)10(11,12)13/h3-5,16H,2H2,1H3,(H2,14,17,18)
InChIKeyPGAYTXBCWDPDOT-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.81
Rot. Bonds3

About ethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate

ethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate (PubChem CID 87908301) has the molecular formula C10H11F3N4OS and a molecular weight of 292.29 g/mol. Its IUPAC name is ethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate.

Molecular Properties

Compound Nameethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate
PubChem CID87908301
Molecular FormulaC10H11F3N4OS
Molecular Weight292.29 g/mol
Exact Mass292.06
IUPAC Nameethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate
SMILESCCNS/C(N)=N/C(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C10H11F3N4OS/c1-2-16-19-9(14)17-8(18)6-5-15-4-3-7(6)10(11,12)13/h3-5,16H,2H2,1H3,(H2,14,17,18)
InChIKeyPGAYTXBCWDPDOT-UHFFFAOYSA-N
XLogP1.81
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[dimethyl(oxo)-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 59882075
3-amino-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one
CID 102709471
bis[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 151901684
2-(methylamino)-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 102709315
ethane;1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 142909767
4-(trifluoromethyl)-N-trimethylsilylpyridine-3-carboxamide
CID 170555219
N-ethyl-3-(trifluoromethyl)pyridine-4-carboxamide
CID 142421392
N-[2-(tert-butylhydrazinylidene)ethyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 139979948
N'-(1-cyanoethyl)-4-(trifluoromethyl)pyridine-3-carbohydrazide
CID 139983740
N'-benzyl-4-(trifluoromethyl)pyridine-3-carbohydrazide
CID 139983814
2-(aminomethyl)-4-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-one
CID 102709439
2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 102707640

Frequently Asked Questions

What is the IUPAC name of ethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate?
The IUPAC name of ethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate (CID 87908301) is ethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate.
What is the SMILES notation for ethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate?
The canonical SMILES for ethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate is CCNS/C(N)=N/C(=O)c1cnccc1C(F)(F)F.
What is the InChIKey of ethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate?
The InChIKey is PGAYTXBCWDPDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4OS/c1-2-16-19-9(14)17-8(18)6-5-15-4-3-7(6)10(11,12)13/h3-5,16H,2H2,1H3,(H2,14,17,18).
What are the key properties of ethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate?
ethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate has a molecular weight of 292.29 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylamino N'-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate is sourced from PubChem (CID 87908301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).