1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine

C8H9ClN6O2S — CID 54156552

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine
SMILESCN(C)C(=N[N+](=O)[O-])N(C#N)Cc1cnc(Cl)s1
InChIInChI=1S/C8H9ClN6O2S/c1-13(2)8(12-15(16)17)14(5-10)4-6-3-11-7(9)18-6/h3H,4H2,1-2H3
InChIKeyOLLUHULGAGROJS-UHFFFAOYSA-N
MW288.72 g/mol
LogP1.19
Rot. Bonds3

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine (PubChem CID 54156552) has the molecular formula C8H9ClN6O2S and a molecular weight of 288.72 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine
PubChem CID54156552
Molecular FormulaC8H9ClN6O2S
Molecular Weight288.72 g/mol
Exact Mass288.02
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine
SMILESCN(C)C(=N[N+](=O)[O-])N(C#N)Cc1cnc(Cl)s1
InChIInChI=1S/C8H9ClN6O2S/c1-13(2)8(12-15(16)17)14(5-10)4-6-3-11-7(9)18-6/h3H,4H2,1-2H3
InChIKeyOLLUHULGAGROJS-UHFFFAOYSA-N
XLogP1.19
TPSA98.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.72
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine (CID 54156552) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine is CN(C)C(=N[N+](=O)[O-])N(C#N)Cc1cnc(Cl)s1.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine?
The InChIKey is OLLUHULGAGROJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN6O2S/c1-13(2)8(12-15(16)17)14(5-10)4-6-3-11-7(9)18-6/h3H,4H2,1-2H3.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine has a molecular weight of 288.72 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine is sourced from PubChem (CID 54156552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).