[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate

C16H20N2O3S — CID 7790460

IUPAC[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)Nc1c(C)cc(SC#N)cc1C
InChIInChI=1S/C16H20N2O3S/c1-4-5-6-15(20)21-9-14(19)18-16-11(2)7-13(22-10-17)8-12(16)3/h7-8H,4-6,9H2,1-3H3,(H,18,19)
InChIKeyRDFUXSIRWMBPTR-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.55
Rot. Bonds7

About [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate

[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate (PubChem CID 7790460) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate.

Molecular Properties

Compound Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate
PubChem CID7790460
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)Nc1c(C)cc(SC#N)cc1C
InChIInChI=1S/C16H20N2O3S/c1-4-5-6-15(20)21-9-14(19)18-16-11(2)7-13(22-10-17)8-12(16)3/h7-8H,4-6,9H2,1-3H3,(H,18,19)
InChIKeyRDFUXSIRWMBPTR-UHFFFAOYSA-N
XLogP3.55
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8532079
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803897
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980728
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765438
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193432
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate
CID 2458262
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803041
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012657
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021360
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate
CID 7186295
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191782
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822969

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate?
The IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate (CID 7790460) is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate.
What is the SMILES notation for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate?
The canonical SMILES for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate is CCCCC(=O)OCC(=O)Nc1c(C)cc(SC#N)cc1C.
What is the InChIKey of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate?
The InChIKey is RDFUXSIRWMBPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-5-6-15(20)21-9-14(19)18-16-11(2)7-13(22-10-17)8-12(16)3/h7-8H,4-6,9H2,1-3H3,(H,18,19).
What are the key properties of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate?
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate has a molecular weight of 320.41 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate is sourced from PubChem (CID 7790460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).