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

C22H18N2O3S — CID 7980728

IUPAC[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate
SMILESCc1cc(SC#N)cc(C)c1NC(=O)COC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H18N2O3S/c1-14-9-19(28-13-23)10-15(2)21(14)24-20(25)12-27-22(26)18-8-7-16-5-3-4-6-17(16)11-18/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyYBSGAQHNTHANRS-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.83
Rot. Bonds5

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

[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate (PubChem CID 7980728) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate
PubChem CID7980728
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate
SMILESCc1cc(SC#N)cc(C)c1NC(=O)COC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H18N2O3S/c1-14-9-19(28-13-23)10-15(2)21(14)24-20(25)12-27-22(26)18-8-7-16-5-3-4-6-17(16)11-18/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyYBSGAQHNTHANRS-UHFFFAOYSA-N
XLogP4.83
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.83
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] 1,3-benzodioxole-5-carboxylate
CID 8012657
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193432
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803041
[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738
[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980751
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765438
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 18128877
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507285
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803897
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate
CID 7790460
[2-(tert-butylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507385
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8532079

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate?
The IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate (CID 7980728) is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate.
What is the SMILES notation for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate?
The canonical SMILES for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate is Cc1cc(SC#N)cc(C)c1NC(=O)COC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate?
The InChIKey is YBSGAQHNTHANRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-14-9-19(28-13-23)10-15(2)21(14)24-20(25)12-27-22(26)18-8-7-16-5-3-4-6-17(16)11-18/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate?
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 4.83, 5 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] naphthalene-2-carboxylate is sourced from PubChem (CID 7980728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).