prop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate

C18H16F3N3OS — CID 11372383

IUPACprop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate
SMILESC=CCS/C(=N\Cc1ccccc1)NC(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C18H16F3N3OS/c1-2-10-26-17(23-11-13-6-4-3-5-7-13)24-16(25)14-12-22-9-8-15(14)18(19,20)21/h2-9,12H,1,10-11H2,(H,23,24,25)
InChIKeyAFOOGOWYNLIPBL-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.31
Rot. Bonds5

About prop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate

prop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate (PubChem CID 11372383) has the molecular formula C18H16F3N3OS and a molecular weight of 379.41 g/mol. Its IUPAC name is prop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate.

Molecular Properties

Compound Nameprop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate
PubChem CID11372383
Molecular FormulaC18H16F3N3OS
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Nameprop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate
SMILESC=CCS/C(=N\Cc1ccccc1)NC(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C18H16F3N3OS/c1-2-10-26-17(23-11-13-6-4-3-5-7-13)24-16(25)14-12-22-9-8-15(14)18(19,20)21/h2-9,12H,1,10-11H2,(H,23,24,25)
InChIKeyAFOOGOWYNLIPBL-UHFFFAOYSA-N
XLogP4.31
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.31
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-4-(trifluoromethyl)pyridine-3-carbohydrazide
CID 139983814
N-(2-benzylsulfonylethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 10406940
bis[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 151901684
4-(trifluoromethyl)-N'-(1,1,1-trifluoro-2-methylpent-4-en-2-yl)pyridine-3-carbohydrazide
CID 139983759
N'-(1-prop-2-enylcyclopentyl)-4-(trifluoromethyl)pyridine-3-carbohydrazide
CID 139983760
4-(trifluoromethyl)-N-trimethylsilylpyridine-3-carboxamide
CID 170555219
2-(3-fluorophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 102707552
3-pyridin-3-yl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 102709606
N-(pyridin-2-ylmethylideneamino)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 139983800
4-(trifluoromethyl)-N-[5-(trifluoromethyl)thiophene-2-carbonyl]pyridine-3-carboxamide
CID 123747904
N-(3-methylbenzenecarboximidoyl)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 171130054
N-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 2726855

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate?
The IUPAC name of prop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate (CID 11372383) is prop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate.
What is the SMILES notation for prop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate?
The canonical SMILES for prop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate is C=CCS/C(=N\Cc1ccccc1)NC(=O)c1cnccc1C(F)(F)F.
What is the InChIKey of prop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate?
The InChIKey is AFOOGOWYNLIPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS/c1-2-10-26-17(23-11-13-6-4-3-5-7-13)24-16(25)14-12-22-9-8-15(14)18(19,20)21/h2-9,12H,1,10-11H2,(H,23,24,25).
What are the key properties of prop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate?
prop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate has a molecular weight of 379.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N'-benzyl-N-[4-(trifluoromethyl)pyridine-3-carbonyl]carbamimidothioate is sourced from PubChem (CID 11372383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).