tert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate

C14H22BrN3O2S — CID 143935226

IUPACtert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate
SMILESCNc1cc(Br)cc(N)c1SCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H22BrN3O2S/c1-14(2,3)20-13(19)18-5-6-21-12-10(16)7-9(15)8-11(12)17-4/h7-8,17H,5-6,16H2,1-4H3,(H,18,19)
InChIKeyLZVVKYLLBZBBQP-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.69
Rot. Bonds5

About tert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate (PubChem CID 143935226) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is tert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate
PubChem CID143935226
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC Nametert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate
SMILESCNc1cc(Br)cc(N)c1SCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H22BrN3O2S/c1-14(2,3)20-13(19)18-5-6-21-12-10(16)7-9(15)8-11(12)17-4/h7-8,17H,5-6,16H2,1-4H3,(H,18,19)
InChIKeyLZVVKYLLBZBBQP-UHFFFAOYSA-N
XLogP3.69
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate
CID 107873195
tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate
CID 88928767
tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 146021302
tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate
CID 170491530
tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate
CID 59345536
tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate
CID 175520983
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate
CID 59824687
tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 59312893
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[2-(2-amino-5-fluoroanilino)ethyl]carbamate
CID 114518011
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate (CID 143935226) is tert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate is CNc1cc(Br)cc(N)c1SCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate?
The InChIKey is LZVVKYLLBZBBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-14(2,3)20-13(19)18-5-6-21-12-10(16)7-9(15)8-11(12)17-4/h7-8,17H,5-6,16H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate has a molecular weight of 376.32 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-amino-4-bromo-6-(methylamino)phenyl]sulfanylethyl]carbamate is sourced from PubChem (CID 143935226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).