1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol

C9H13N5O3S — CID 23274925

IUPAC1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol
SMILESCN1CC(O)CN(C)C1=Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H13N5O3S/c1-12-4-6(15)5-13(2)9(12)11-8-10-3-7(18-8)14(16)17/h3,6,15H,4-5H2,1-2H3/b11-9-
InChIKeyFPJJDOBCGOTTMR-LUAWRHEFSA-N
MW271.30 g/mol
LogP0.28
Rot. Bonds2

About 1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol

1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol (PubChem CID 23274925) has the molecular formula C9H13N5O3S and a molecular weight of 271.30 g/mol. Its IUPAC name is 1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol.

Molecular Properties

Compound Name1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol
PubChem CID23274925
Molecular FormulaC9H13N5O3S
Molecular Weight271.30 g/mol
Exact Mass271.07
IUPAC Name1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol
SMILESCN1CC(O)CN(C)C1=Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H13N5O3S/c1-12-4-6(15)5-13(2)9(12)11-8-10-3-7(18-8)14(16)17/h3,6,15H,4-5H2,1-2H3/b11-9-
InChIKeyFPJJDOBCGOTTMR-LUAWRHEFSA-N
XLogP0.28
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol?
The IUPAC name of 1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol (CID 23274925) is 1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol.
What is the SMILES notation for 1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol?
The canonical SMILES for 1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol is CN1CC(O)CN(C)C1=Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol?
The InChIKey is FPJJDOBCGOTTMR-LUAWRHEFSA-N. The full InChI is InChI=1S/C9H13N5O3S/c1-12-4-6(15)5-13(2)9(12)11-8-10-3-7(18-8)14(16)17/h3,6,15H,4-5H2,1-2H3/b11-9-.
What are the key properties of 1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol?
1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol has a molecular weight of 271.30 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-diazinan-5-ol is sourced from PubChem (CID 23274925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).