2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine

C7H9BrN4OS — CID 59590154

IUPAC2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine
SMILESCc1nc(N=C(N)N)sc1C(=O)CBr
InChIInChI=1S/C7H9BrN4OS/c1-3-5(4(13)2-8)14-7(11-3)12-6(9)10/h2H2,1H3,(H4,9,10,11,12)
InChIKeyKLYXEGBIEVKONZ-UHFFFAOYSA-N
MW277.15 g/mol
LogP0.93
Rot. Bonds3

About 2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine

2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine (PubChem CID 59590154) has the molecular formula C7H9BrN4OS and a molecular weight of 277.15 g/mol. Its IUPAC name is 2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine
PubChem CID59590154
Molecular FormulaC7H9BrN4OS
Molecular Weight277.15 g/mol
Exact Mass275.97
IUPAC Name2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine
SMILESCc1nc(N=C(N)N)sc1C(=O)CBr
InChIInChI=1S/C7H9BrN4OS/c1-3-5(4(13)2-8)14-7(11-3)12-6(9)10/h2H2,1H3,(H4,9,10,11,12)
InChIKeyKLYXEGBIEVKONZ-UHFFFAOYSA-N
XLogP0.93
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine (CID 59590154) is 2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine is Cc1nc(N=C(N)N)sc1C(=O)CBr.
What is the InChIKey of 2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine?
The InChIKey is KLYXEGBIEVKONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN4OS/c1-3-5(4(13)2-8)14-7(11-3)12-6(9)10/h2H2,1H3,(H4,9,10,11,12).
What are the key properties of 2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine?
2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine has a molecular weight of 277.15 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 59590154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).