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

C8H12ClN5O2S — CID 15171103

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-ethyl-2-methyl-3-nitroguanidine
SMILESCCN(Cc1cnc(Cl)s1)/C(=N/C)N[N+](=O)[O-]
InChIInChI=1S/C8H12ClN5O2S/c1-3-13(8(10-2)12-14(15)16)5-6-4-11-7(9)17-6/h4H,3,5H2,1-2H3,(H,10,12)
InChIKeyINKMQWVGWXEHDE-UHFFFAOYSA-N
MW277.74 g/mol
LogP1.39
Rot. Bonds4

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-ethyl-2-methyl-3-nitroguanidine (PubChem CID 15171103) has the molecular formula C8H12ClN5O2S and a molecular weight of 277.74 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-ethyl-2-methyl-3-nitroguanidine.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-ethyl-2-methyl-3-nitroguanidine
PubChem CID15171103
Molecular FormulaC8H12ClN5O2S
Molecular Weight277.74 g/mol
Exact Mass277.04
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-ethyl-2-methyl-3-nitroguanidine
SMILESCCN(Cc1cnc(Cl)s1)/C(=N/C)N[N+](=O)[O-]
InChIInChI=1S/C8H12ClN5O2S/c1-3-13(8(10-2)12-14(15)16)5-6-4-11-7(9)17-6/h4H,3,5H2,1-2H3,(H,10,12)
InChIKeyINKMQWVGWXEHDE-UHFFFAOYSA-N
XLogP1.39
TPSA83.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 51.39
H-Bond Donors ≤ 51
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]-1-ethyl-2-methyl-3-nitroguanidine?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-ethyl-2-methyl-3-nitroguanidine (CID 15171103) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-ethyl-2-methyl-3-nitroguanidine.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-ethyl-2-methyl-3-nitroguanidine?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-ethyl-2-methyl-3-nitroguanidine is CCN(Cc1cnc(Cl)s1)/C(=N/C)N[N+](=O)[O-].
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-ethyl-2-methyl-3-nitroguanidine?
The InChIKey is INKMQWVGWXEHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN5O2S/c1-3-13(8(10-2)12-14(15)16)5-6-4-11-7(9)17-6/h4H,3,5H2,1-2H3,(H,10,12).
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-ethyl-2-methyl-3-nitroguanidine?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-ethyl-2-methyl-3-nitroguanidine has a molecular weight of 277.74 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 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-ethyl-2-methyl-3-nitroguanidine is sourced from PubChem (CID 15171103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).