tert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate

C10H15BrN2O2S — CID 59649338

IUPACtert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(CCBr)cs1
InChIInChI=1S/C10H15BrN2O2S/c1-10(2,3)15-9(14)13-8-12-7(4-5-11)6-16-8/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyBNCCITCVDHWVHG-UHFFFAOYSA-N
MW307.21 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 59649338) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is tert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID59649338
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Nametert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(CCBr)cs1
InChIInChI=1S/C10H15BrN2O2S/c1-10(2,3)15-9(14)13-8-12-7(4-5-11)6-16-8/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyBNCCITCVDHWVHG-UHFFFAOYSA-N
XLogP3.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117839
methyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate
CID 14962251
tert-butyl N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]carbamate
CID 79123145
tert-Butyl (4-(difluoromethyl)thiazol-2-yl)carbamate
CID 45117843
t-Butyl [4-(fluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 59570990
tert-butyl N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]carbamate
CID 130441269
tert-butyl N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 156815064
2,2,2-trifluoroethyl N-[4-(propan-2-yl)-1,3-thiazol-2-yl]carbamate
CID 61777908
Carbamic acid, [4-(1,1-dimethylethyl)-2-thiazolyl]-, methyl ester
CID 1244081
2-methylpropyl N-(4-tert-butyl-1,3-thiazol-2-yl)carbamate
CID 13470691
Tert-butyl 4-(2-aminoethyl)-1,3-thiazol-2-ylcarbamate
CID 18687987
tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate
CID 20623866

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate (CID 59649338) is tert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(CCBr)cs1.
What is the InChIKey of tert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is BNCCITCVDHWVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c1-10(2,3)15-9(14)13-8-12-7(4-5-11)6-16-8/h6H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of tert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 307.21 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 59649338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).