tert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate

C8H12BrN3O2S — CID 174579693

IUPACtert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(N)c1nc(Br)cs1
InChIInChI=1S/C8H12BrN3O2S/c1-8(2,3)14-7(13)12(10)6-11-5(9)4-15-6/h4H,10H2,1-3H3
InChIKeyXKUSVVMMTXROJP-UHFFFAOYSA-N
MW294.17 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate

tert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate (PubChem CID 174579693) has the molecular formula C8H12BrN3O2S and a molecular weight of 294.17 g/mol. Its IUPAC name is tert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate
PubChem CID174579693
Molecular FormulaC8H12BrN3O2S
Molecular Weight294.17 g/mol
Exact Mass292.98
IUPAC Nametert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(N)c1nc(Br)cs1
InChIInChI=1S/C8H12BrN3O2S/c1-8(2,3)14-7(13)12(10)6-11-5(9)4-15-6/h4H,10H2,1-3H3
InChIKeyXKUSVVMMTXROJP-UHFFFAOYSA-N
XLogP2.52
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 68992270
tert-butyl N-amino-N-pyrimidin-5-ylcarbamate
CID 118992220
4-bromo-N-methyl-N-(2-methylbutan-2-yl)-1,3-thiazol-2-amine
CID 79399798
2-[(2-amino-2-oxoethyl)-(4-bromo-1,3-thiazol-2-yl)amino]acetamide
CID 79399792
1-[(4-bromo-1,3-thiazol-2-yl)-methylamino]-2-methylpropan-2-ol
CID 79400046
2-[(4-bromo-1,3-thiazol-2-yl)-methylamino]-N,N-dimethylacetamide
CID 79400004
tert-butyl N-(2-bromopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142721523
tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate
CID 174579707
tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
CID 70671905
tert-butyl N-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)-2-oxoethyl]carbamate
CID 165465370
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate
CID 57362726
tert-butyl N-(2-bromopyrimidin-5-yl)-N-methylcarbamate
CID 89243683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate (CID 174579693) is tert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate is CC(C)(C)OC(=O)N(N)c1nc(Br)cs1.
What is the InChIKey of tert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate?
The InChIKey is XKUSVVMMTXROJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2S/c1-8(2,3)14-7(13)12(10)6-11-5(9)4-15-6/h4H,10H2,1-3H3.
What are the key properties of tert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate?
tert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate has a molecular weight of 294.17 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-(4-bromo-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 174579693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).