tert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate

C16H24N2O2S — CID 115743493

IUPACtert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate
SMILESC=CCSc1ccccc1NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O2S/c1-5-12-21-14-9-7-6-8-13(14)17-10-11-18-15(19)20-16(2,3)4/h5-9,17H,1,10-12H2,2-4H3,(H,18,19)
InChIKeyWNPUKGHVTQNEBI-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.90
Rot. Bonds7

About tert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate

tert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate (PubChem CID 115743493) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is tert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate
PubChem CID115743493
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Nametert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate
SMILESC=CCSc1ccccc1NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O2S/c1-5-12-21-14-9-7-6-8-13(14)17-10-11-18-15(19)20-16(2,3)4/h5-9,17H,1,10-12H2,2-4H3,(H,18,19)
InChIKeyWNPUKGHVTQNEBI-UHFFFAOYSA-N
XLogP3.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(2-prop-2-enylsulfanylphenyl)carbamate
CID 60661108
(2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 61179400
2-methoxy-N-(2-prop-2-enylsulfanylphenyl)propanamide
CID 113225560
tert-butyl N-[[2-(prop-2-enylamino)phenyl]methyl]carbamate
CID 101342839
tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
CID 112702215
N-(2-prop-2-enylsulfanylphenyl)formamide
CID 64992563
bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 23659168
tert-butyl N-(1-phenylbut-3-enoxy)carbamate
CID 11173083
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate
CID 108864539
tert-butyl N-[2-[(2-methyl-1-phenylpropyl)amino]ethyl]carbamate
CID 115606965
tert-butyl N-[(2R)-1-(2-formamidophenyl)sulfanylpropan-2-yl]carbamate
CID 135192025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate (CID 115743493) is tert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate is C=CCSc1ccccc1NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate?
The InChIKey is WNPUKGHVTQNEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-5-12-21-14-9-7-6-8-13(14)17-10-11-18-15(19)20-16(2,3)4/h5-9,17H,1,10-12H2,2-4H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate?
tert-butyl N-[2-(2-prop-2-enylsulfanylanilino)ethyl]carbamate has a molecular weight of 308.45 g/mol, XLogP of 3.90, 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-prop-2-enylsulfanylanilino)ethyl]carbamate is sourced from PubChem (CID 115743493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).