tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate

C18H28N2O3S — CID 84553630

IUPACtert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCCc1cccc(C)c1NC(=O)CSCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3S/c1-6-14-9-7-8-13(2)16(14)20-15(21)12-24-11-10-19-17(22)23-18(3,4)5/h7-9H,6,10-12H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyRPTOJTUNZIAYPD-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.75
Rot. Bonds7

About tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84553630) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84553630
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Nametert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCCc1cccc(C)c1NC(=O)CSCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3S/c1-6-14-9-7-8-13(2)16(14)20-15(21)12-24-11-10-19-17(22)23-18(3,4)5/h7-9H,6,10-12H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyRPTOJTUNZIAYPD-UHFFFAOYSA-N
XLogP3.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(2,6-diethylanilino)-2-oxoethyl]carbamate
CID 112997331
2-[2-(dimethylamino)ethylsulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 134064956
N-(2-ethyl-6-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 893537
tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553641
tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84557447
tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84553604
tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate
CID 84551861
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520885
tert-butyl N-[2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylethyl]carbamate
CID 84553746
tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553731
N-(2-ethyl-6-methylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66102896
tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553736

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate (CID 84553630) is tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate is CCc1cccc(C)c1NC(=O)CSCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is RPTOJTUNZIAYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-6-14-9-7-8-13(2)16(14)20-15(21)12-24-11-10-19-17(22)23-18(3,4)5/h7-9H,6,10-12H2,1-5H3,(H,19,22)(H,20,21).
What are the key properties of tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 352.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84553630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).