[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate

C18H13F3N2O3S — CID 7838462

IUPAC[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O3S/c1-11-8-14(27-10-22)6-7-15(11)23-16(24)9-26-17(25)12-2-4-13(5-3-12)18(19,20)21/h2-8H,9H2,1H3,(H,23,24)
InChIKeyRSFMBEOCGPONFN-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.38
Rot. Bonds5

About [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 7838462) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID7838462
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O3S/c1-11-8-14(27-10-22)6-7-15(11)23-16(24)9-26-17(25)12-2-4-13(5-3-12)18(19,20)21/h2-8H,9H2,1H3,(H,23,24)
InChIKeyRSFMBEOCGPONFN-UHFFFAOYSA-N
XLogP4.38
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013449
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
CID 7864241
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619256
[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] 4-fluorobenzoate
CID 7789499
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820677
[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate
CID 7868478
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590404
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507692
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555372
[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2406749
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808353
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193432

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 7838462) is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate is Cc1cc(SC#N)ccc1NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is RSFMBEOCGPONFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c1-11-8-14(27-10-22)6-7-15(11)23-16(24)9-26-17(25)12-2-4-13(5-3-12)18(19,20)21/h2-8H,9H2,1H3,(H,23,24).
What are the key properties of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 394.37 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 7838462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).