tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate

C10H14Br2N2O2S — CID 107237310

IUPACtert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1cc(Br)c(Br)s1
InChIInChI=1S/C10H14Br2N2O2S/c1-10(2,3)16-9(15)14-13-5-6-4-7(11)8(12)17-6/h4,13H,5H2,1-3H3,(H,14,15)
InChIKeyDMJHEMKGNYSRKC-UHFFFAOYSA-N
MW386.11 g/mol
LogP3.80
Rot. Bonds3

About tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate

tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate (PubChem CID 107237310) has the molecular formula C10H14Br2N2O2S and a molecular weight of 386.11 g/mol. Its IUPAC name is tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate
PubChem CID107237310
Molecular FormulaC10H14Br2N2O2S
Molecular Weight386.11 g/mol
Exact Mass383.91
IUPAC Nametert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1cc(Br)c(Br)s1
InChIInChI=1S/C10H14Br2N2O2S/c1-10(2,3)16-9(15)14-13-5-6-4-7(11)8(12)17-6/h4,13H,5H2,1-3H3,(H,14,15)
InChIKeyDMJHEMKGNYSRKC-UHFFFAOYSA-N
XLogP3.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.11
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate
CID 107237228
tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate
CID 107237369
tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate
CID 107237371
tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate
CID 171562251
tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate
CID 169468821
tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257292
1-(4,5-dibromothiophen-2-yl)-N-methoxymethanamine
CID 102837054
tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257397
tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate
CID 107237244
tert-butyl N-[(4-iodophenyl)methylamino]carbamate
CID 130517937
tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate
CID 107237065
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate
CID 107252011

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate (CID 107237310) is tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate is CC(C)(C)OC(=O)NNCc1cc(Br)c(Br)s1.
What is the InChIKey of tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate?
The InChIKey is DMJHEMKGNYSRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Br2N2O2S/c1-10(2,3)16-9(15)14-13-5-6-4-7(11)8(12)17-6/h4,13H,5H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate?
tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate has a molecular weight of 386.11 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate is sourced from PubChem (CID 107237310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).