[(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide

C4H10N8O4S — CID 174741356

IUPAC[(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide
SMILESNc1nc(N)nc(NOS(=O)(=O)O)n1.[H]/N=C/N
InChIInChI=1S/C3H6N6O4S.CH4N2/c4-1-6-2(5)8-3(7-1)9-13-14(10,11)12;2-1-3/h(H,10,11,12)(H5,4,5,6,7,8,9);1H,(H3,2,3)
InChIKeyACBMZAVWSRXCJI-UHFFFAOYSA-N
MW266.24 g/mol
LogP-2.27
Rot. Bonds3

About [(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide

[(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide (PubChem CID 174741356) has the molecular formula C4H10N8O4S and a molecular weight of 266.24 g/mol. Its IUPAC name is [(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide.

Molecular Properties

Compound Name[(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide
PubChem CID174741356
Molecular FormulaC4H10N8O4S
Molecular Weight266.24 g/mol
Exact Mass266.05
IUPAC Name[(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide
SMILESNc1nc(N)nc(NOS(=O)(=O)O)n1.[H]/N=C/N
InChIInChI=1S/C3H6N6O4S.CH4N2/c4-1-6-2(5)8-3(7-1)9-13-14(10,11)12;2-1-3/h(H,10,11,12)(H5,4,5,6,7,8,9);1H,(H3,2,3)
InChIKeyACBMZAVWSRXCJI-UHFFFAOYSA-N
XLogP-2.27
TPSA216.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.24
LogP ≤ 5-2.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide?
The IUPAC name of [(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide (CID 174741356) is [(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide.
What is the SMILES notation for [(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide?
The canonical SMILES for [(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide is Nc1nc(N)nc(NOS(=O)(=O)O)n1.[H]/N=C/N.
What is the InChIKey of [(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide?
The InChIKey is ACBMZAVWSRXCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6O4S.CH4N2/c4-1-6-2(5)8-3(7-1)9-13-14(10,11)12;2-1-3/h(H,10,11,12)(H5,4,5,6,7,8,9);1H,(H3,2,3).
What are the key properties of [(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide?
[(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide has a molecular weight of 266.24 g/mol, XLogP of -2.27, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,6-diamino-1,3,5-triazin-2-yl)amino] hydrogen sulfate;methanimidamide is sourced from PubChem (CID 174741356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).