butyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate

C9H13BrN2O2S — CID 87573082

IUPACbutyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate
SMILESCCCCOC(=O)Nc1nc(C)c(Br)s1
InChIInChI=1S/C9H13BrN2O2S/c1-3-4-5-14-9(13)12-8-11-6(2)7(10)15-8/h3-5H2,1-2H3,(H,11,12,13)
InChIKeyVFVAMENACQXVKP-UHFFFAOYSA-N
MW293.19 g/mol
LogP3.56
Rot. Bonds4

About butyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate

butyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate (PubChem CID 87573082) has the molecular formula C9H13BrN2O2S and a molecular weight of 293.19 g/mol. Its IUPAC name is butyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Namebutyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate
PubChem CID87573082
Molecular FormulaC9H13BrN2O2S
Molecular Weight293.19 g/mol
Exact Mass291.99
IUPAC Namebutyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate
SMILESCCCCOC(=O)Nc1nc(C)c(Br)s1
InChIInChI=1S/C9H13BrN2O2S/c1-3-4-5-14-9(13)12-8-11-6(2)7(10)15-8/h3-5H2,1-2H3,(H,11,12,13)
InChIKeyVFVAMENACQXVKP-UHFFFAOYSA-N
XLogP3.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate?
The IUPAC name of butyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate (CID 87573082) is butyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for butyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for butyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate is CCCCOC(=O)Nc1nc(C)c(Br)s1.
What is the InChIKey of butyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate?
The InChIKey is VFVAMENACQXVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S/c1-3-4-5-14-9(13)12-8-11-6(2)7(10)15-8/h3-5H2,1-2H3,(H,11,12,13).
What are the key properties of butyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate?
butyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate has a molecular weight of 293.19 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 87573082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).