CID 176532250

C6H16N6O4S — CID 176532250

IUPAC—
SMILESC(CCN=C(N)N)CNC(=N)N.[O]OS(=O)[O]
InChIInChI=1S/C6H16N6.O4S/c7-5(8)11-3-1-2-4-12-6(9)10;1-4-5(2)3/h1-4H2,(H4,7,8,11)(H4,9,10,12);
InChIKeyARAPXGOXPJWFGZ-UHFFFAOYSA-N
MW268.30 g/mol
LogP—
Rot. Bonds6

About CID 176532250

CID 176532250 (PubChem CID 176532250) has the molecular formula C6H16N6O4S and a molecular weight of 268.30 g/mol.

Molecular Properties

Compound NameCID 176532250
PubChem CID176532250
Molecular FormulaC6H16N6O4S
Molecular Weight268.30 g/mol
Exact Mass268.10
IUPAC Name—
SMILESC(CCN=C(N)N)CNC(=N)N.[O]OS(=O)[O]
InChIInChI=1S/C6H16N6.O4S/c7-5(8)11-3-1-2-4-12-6(9)10;1-4-5(2)3/h1-4H2,(H4,7,8,11)(H4,9,10,12);
InChIKeyARAPXGOXPJWFGZ-UHFFFAOYSA-N
XLogP—
TPSA174.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity193

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176532250?
The IUPAC name of CID 176532250 (CID 176532250) is not available.
What is the SMILES notation for CID 176532250?
The canonical SMILES for CID 176532250 is C(CCN=C(N)N)CNC(=N)N.[O]OS(=O)[O].
What is the InChIKey of CID 176532250?
The InChIKey is ARAPXGOXPJWFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N6.O4S/c7-5(8)11-3-1-2-4-12-6(9)10;1-4-5(2)3/h1-4H2,(H4,7,8,11)(H4,9,10,12);.
What are the key properties of CID 176532250?
CID 176532250 has a molecular weight of 268.30 g/mol, XLogP of not available, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176532250 is sourced from PubChem (CID 176532250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).