1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine

C6H8BrN5O2S — CID 15171110

IUPAC1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine
SMILESC/N=C(/NCc1cnc(Br)s1)N[N+](=O)[O-]
InChIInChI=1S/C6H8BrN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
InChIKeyXWEZIHCZCUXQQC-UHFFFAOYSA-N
MW294.13 g/mol
LogP0.76
Rot. Bonds3

About 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine

1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine (PubChem CID 15171110) has the molecular formula C6H8BrN5O2S and a molecular weight of 294.13 g/mol. Its IUPAC name is 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine.

Molecular Properties

Compound Name1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine
PubChem CID15171110
Molecular FormulaC6H8BrN5O2S
Molecular Weight294.13 g/mol
Exact Mass292.96
IUPAC Name1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine
SMILESC/N=C(/NCc1cnc(Br)s1)N[N+](=O)[O-]
InChIInChI=1S/C6H8BrN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
InChIKeyXWEZIHCZCUXQQC-UHFFFAOYSA-N
XLogP0.76
TPSA92.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine?
The IUPAC name of 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine (CID 15171110) is 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine.
What is the SMILES notation for 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine?
The canonical SMILES for 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine is C/N=C(/NCc1cnc(Br)s1)N[N+](=O)[O-].
What is the InChIKey of 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine?
The InChIKey is XWEZIHCZCUXQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11).
What are the key properties of 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine?
1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine has a molecular weight of 294.13 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine is sourced from PubChem (CID 15171110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).