1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

C13H17BrN4OS — CID 109430767

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1nc(C)c(C)o1)NCc1ccc(Br)s1
InChIInChI=1S/C13H17BrN4OS/c1-8-9(2)19-12(18-8)7-17-13(15-3)16-6-10-4-5-11(14)20-10/h4-5H,6-7H2,1-3H3,(H2,15,16,17)
InChIKeyLCYNTJSLZOAVCU-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.98
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (PubChem CID 109430767) has the molecular formula C13H17BrN4OS and a molecular weight of 357.28 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
PubChem CID109430767
Molecular FormulaC13H17BrN4OS
Molecular Weight357.28 g/mol
Exact Mass356.03
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1nc(C)c(C)o1)NCc1ccc(Br)s1
InChIInChI=1S/C13H17BrN4OS/c1-8-9(2)19-12(18-8)7-17-13(15-3)16-6-10-4-5-11(14)20-10/h4-5H,6-7H2,1-3H3,(H2,15,16,17)
InChIKeyLCYNTJSLZOAVCU-UHFFFAOYSA-N
XLogP2.98
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111130813
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide
CID 109429468
1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109432241
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109429567
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344983
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-fluoropropyl)-2-methylguanidine
CID 109428279
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 109429581
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342821
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853568
1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111555136

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (CID 109430767) is 1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is C/N=C(/NCc1nc(C)c(C)o1)NCc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is LCYNTJSLZOAVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4OS/c1-8-9(2)19-12(18-8)7-17-13(15-3)16-6-10-4-5-11(14)20-10/h4-5H,6-7H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 357.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 109430767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).