[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate

C18H18N2O3S2 — CID 8532079

IUPAC[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
SMILESCc1cc(SC#N)cc(C)c1NC(=O)COC(=O)CCc1cccs1
InChIInChI=1S/C18H18N2O3S2/c1-12-8-15(25-11-19)9-13(2)18(12)20-16(21)10-23-17(22)6-5-14-4-3-7-24-14/h3-4,7-9H,5-6,10H2,1-2H3,(H,20,21)
InChIKeyYLDKUYFZLRTQLZ-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.05
Rot. Bonds7

About [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate

[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate (PubChem CID 8532079) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
PubChem CID8532079
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
SMILESCc1cc(SC#N)cc(C)c1NC(=O)COC(=O)CCc1cccs1
InChIInChI=1S/C18H18N2O3S2/c1-12-8-15(25-11-19)9-13(2)18(12)20-16(21)10-23-17(22)6-5-14-4-3-7-24-14/h3-4,7-9H,5-6,10H2,1-2H3,(H,20,21)
InChIKeyYLDKUYFZLRTQLZ-UHFFFAOYSA-N
XLogP4.05
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] pentanoate
CID 7790460
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803897
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8532178
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 27268778
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980728
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529533
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529441
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765438
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962575
[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] 4-propan-2-yloxybenzoate
CID 7193432

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate?
The IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate (CID 8532079) is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate.
What is the SMILES notation for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate?
The canonical SMILES for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate is Cc1cc(SC#N)cc(C)c1NC(=O)COC(=O)CCc1cccs1.
What is the InChIKey of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate?
The InChIKey is YLDKUYFZLRTQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-12-8-15(25-11-19)9-13(2)18(12)20-16(21)10-23-17(22)6-5-14-4-3-7-24-14/h3-4,7-9H,5-6,10H2,1-2H3,(H,20,21).
What are the key properties of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate?
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate has a molecular weight of 374.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate is sourced from PubChem (CID 8532079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).