tert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate

C13H13Br2NO2S2 — CID 102397076

IUPACtert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(Br)s1)c1ccc(Br)s1
InChIInChI=1S/C13H13Br2NO2S2/c1-13(2,3)18-12(17)16(10-6-4-8(14)19-10)11-7-5-9(15)20-11/h4-7H,1-3H3
InChIKeyWRKKYZGPTHCTKD-UHFFFAOYSA-N
MW439.19 g/mol
LogP6.41
Rot. Bonds2

About tert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate

tert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate (PubChem CID 102397076) has the molecular formula C13H13Br2NO2S2 and a molecular weight of 439.19 g/mol. Its IUPAC name is tert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate
PubChem CID102397076
Molecular FormulaC13H13Br2NO2S2
Molecular Weight439.19 g/mol
Exact Mass436.88
IUPAC Nametert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(Br)s1)c1ccc(Br)s1
InChIInChI=1S/C13H13Br2NO2S2/c1-13(2,3)18-12(17)16(10-6-4-8(14)19-10)11-7-5-9(15)20-11/h4-7H,1-3H3
InChIKeyWRKKYZGPTHCTKD-UHFFFAOYSA-N
XLogP6.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.19
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
methyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate
CID 115128348
N-(5-bromothiophen-2-yl)-N-methylcarbamoyl bromide
CID 115193397
ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate
CID 115128742
3-amino-N-(5-bromothiophen-2-yl)-N,3-dimethylbutanamide
CID 115154895
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate
CID 170782795
tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate
CID 116836433
1-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropan-2-ol
CID 115136851
tert-butyl N-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]carbamate
CID 58261829
(2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91927821
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate?
The IUPAC name of tert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate (CID 102397076) is tert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate.
What is the SMILES notation for tert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate?
The canonical SMILES for tert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate is CC(C)(C)OC(=O)N(c1ccc(Br)s1)c1ccc(Br)s1.
What is the InChIKey of tert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate?
The InChIKey is WRKKYZGPTHCTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO2S2/c1-13(2,3)18-12(17)16(10-6-4-8(14)19-10)11-7-5-9(15)20-11/h4-7H,1-3H3.
What are the key properties of tert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate?
tert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate has a molecular weight of 439.19 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis(5-bromothiophen-2-yl)carbamate is sourced from PubChem (CID 102397076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).