tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate

C19H20N2O2S — CID 141034856

IUPACtert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(SC#Cc2ccccc2)ccc1N
InChIInChI=1S/C19H20N2O2S/c1-19(2,3)23-18(22)21-17-13-15(9-10-16(17)20)24-12-11-14-7-5-4-6-8-14/h4-10,13H,20H2,1-3H3,(H,21,22)
InChIKeyWUEPWPDBLSGJOT-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.72
Rot. Bonds2

About tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate

tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate (PubChem CID 141034856) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate
PubChem CID141034856
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Nametert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(SC#Cc2ccccc2)ccc1N
InChIInChI=1S/C19H20N2O2S/c1-19(2,3)23-18(22)21-17-13-15(9-10-16(17)20)24-12-11-14-7-5-4-6-8-14/h4-10,13H,20H2,1-3H3,(H,21,22)
InChIKeyWUEPWPDBLSGJOT-UHFFFAOYSA-N
XLogP4.72
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate
CID 70002215
tert-butyl N-(5-amino-2-phenylphenyl)carbamate
CID 68789510
tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate
CID 70002743
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
CID 159167301
tert-butyl N-(2-amino-5-pyrrolidin-1-ylphenyl)carbamate
CID 146281522
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate
CID 70003843
tert-butyl N-(2-phenylsulfanylphenyl)carbamate
CID 12668805
tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate
CID 59345536
tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69487918
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate (CID 141034856) is tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(SC#Cc2ccccc2)ccc1N.
What is the InChIKey of tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate?
The InChIKey is WUEPWPDBLSGJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-19(2,3)23-18(22)21-17-13-15(9-10-16(17)20)24-12-11-14-7-5-4-6-8-14/h4-10,13H,20H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate?
tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate has a molecular weight of 340.45 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate is sourced from PubChem (CID 141034856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).