1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine

C6H8ClN5O2S — CID 137067467

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine
SMILES[2H]C([2H])([2H])/N=C(/NCc1cnc(Cl)s1)N[N+](=O)[O-]
InChIInChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/i1D3
InChIKeyPGOOBECODWQEAB-FIBGUPNXSA-N
MW252.70 g/mol
LogP0.65
Rot. Bonds4

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine (PubChem CID 137067467) has the molecular formula C6H8ClN5O2S and a molecular weight of 252.70 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine
PubChem CID137067467
Molecular FormulaC6H8ClN5O2S
Molecular Weight252.70 g/mol
Exact Mass252.03
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine
SMILES[2H]C([2H])([2H])/N=C(/NCc1cnc(Cl)s1)N[N+](=O)[O-]
InChIInChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/i1D3
InChIKeyPGOOBECODWQEAB-FIBGUPNXSA-N
XLogP0.65
TPSA92.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 50.65
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-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine (CID 137067467) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine is [2H]C([2H])([2H])/N=C(/NCc1cnc(Cl)s1)N[N+](=O)[O-].
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine?
The InChIKey is PGOOBECODWQEAB-FIBGUPNXSA-N. The full InChI is InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/i1D3.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-nitro-2-(trideuteriomethyl)guanidine has a molecular weight of 252.70 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 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]-3-nitro-2-(trideuteriomethyl)guanidine is sourced from PubChem (CID 137067467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).