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

C5H6ClN5O2S — CID 12979347

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-nitroguanidine
SMILESN/C(=N\Cc1cnc(Cl)s1)N[N+](=O)[O-]
InChIInChI=1S/C5H6ClN5O2S/c6-4-8-1-3(14-4)2-9-5(7)10-11(12)13/h1H,2H2,(H3,7,9,10)
InChIKeyZTLCLYBKONTDBT-UHFFFAOYSA-N
MW235.66 g/mol
LogP0.39
Rot. Bonds3

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

2-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-nitroguanidine (PubChem CID 12979347) has the molecular formula C5H6ClN5O2S and a molecular weight of 235.66 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-nitroguanidine.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-nitroguanidine
PubChem CID12979347
Molecular FormulaC5H6ClN5O2S
Molecular Weight235.66 g/mol
Exact Mass234.99
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-nitroguanidine
SMILESN/C(=N\Cc1cnc(Cl)s1)N[N+](=O)[O-]
InChIInChI=1S/C5H6ClN5O2S/c6-4-8-1-3(14-4)2-9-5(7)10-11(12)13/h1H,2H2,(H3,7,9,10)
InChIKeyZTLCLYBKONTDBT-UHFFFAOYSA-N
XLogP0.39
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.66
LogP ≤ 50.39
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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Related Compounds

Clothianidin
CID 86287519
1-[(2-Chlorothiazol-5-yl)methyl]-2-methyl-3-nitro-guanidine
CID 213027
(E)-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-methyl-N''-nitroguanidine
CID 135529435
Imidaclothiz
CID 184601
N-(2-chloro-5-thiazolylmethyl)-N'-methyl-N"-nitroguanidine
CID 135779804
N-(2-chlorothiazol-5-ylmethyl)-N'-nitrourea
CID 53644540
[[(2-Chloro-1,3-thiazol-5-yl)methylamino]-nitramidomethylidene]-methylazanium
CID 44629619
1-[(2-Bromo-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine
CID 15171110
Desmethylthiamethoxam
CID 9903739
N''-[(2-Chloro-1,3-thiazol-5-yl)methyl]-N-methyl-N-nitroguanidine
CID 21663069
1-[(2-Chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(trideuteriomethyl)guanidine
CID 137067467
Neonicotinoid_TP216a
CID 9815782

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-nitroguanidine?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-nitroguanidine (CID 12979347) is 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-nitroguanidine.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-nitroguanidine?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-nitroguanidine is N/C(=N\Cc1cnc(Cl)s1)N[N+](=O)[O-].
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-nitroguanidine?
The InChIKey is ZTLCLYBKONTDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN5O2S/c6-4-8-1-3(14-4)2-9-5(7)10-11(12)13/h1H,2H2,(H3,7,9,10).
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-nitroguanidine?
2-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-nitroguanidine has a molecular weight of 235.66 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-nitroguanidine is sourced from PubChem (CID 12979347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).