nitrothiourea;sulfuric acid

C2H8N6O8S3 — CID 173340435

IUPACnitrothiourea;sulfuric acid
SMILESNC(=S)N[N+](=O)[O-].NC(=S)N[N+](=O)[O-].O=S(=O)(O)O
InChIInChI=1S/2CH3N3O2S.H2O4S/c2*2-1(7)3-4(5)6;1-5(2,3)4/h2*(H3,2,3,7);(H2,1,2,3,4)
InChIKeyCIHBEATVXLMCJW-UHFFFAOYSA-N
MW340.32 g/mol
LogP-2.63
Rot. Bonds2

About nitrothiourea;sulfuric acid

nitrothiourea;sulfuric acid (PubChem CID 173340435) has the molecular formula C2H8N6O8S3 and a molecular weight of 340.32 g/mol. Its IUPAC name is nitrothiourea;sulfuric acid.

Molecular Properties

Compound Namenitrothiourea;sulfuric acid
PubChem CID173340435
Molecular FormulaC2H8N6O8S3
Molecular Weight340.32 g/mol
Exact Mass339.96
IUPAC Namenitrothiourea;sulfuric acid
SMILESNC(=S)N[N+](=O)[O-].NC(=S)N[N+](=O)[O-].O=S(=O)(O)O
InChIInChI=1S/2CH3N3O2S.H2O4S/c2*2-1(7)3-4(5)6;1-5(2,3)4/h2*(H3,2,3,7);(H2,1,2,3,4)
InChIKeyCIHBEATVXLMCJW-UHFFFAOYSA-N
XLogP-2.63
TPSA236.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.32
LogP ≤ 5-2.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of nitrothiourea;sulfuric acid?
The IUPAC name of nitrothiourea;sulfuric acid (CID 173340435) is nitrothiourea;sulfuric acid.
What is the SMILES notation for nitrothiourea;sulfuric acid?
The canonical SMILES for nitrothiourea;sulfuric acid is NC(=S)N[N+](=O)[O-].NC(=S)N[N+](=O)[O-].O=S(=O)(O)O.
What is the InChIKey of nitrothiourea;sulfuric acid?
The InChIKey is CIHBEATVXLMCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2CH3N3O2S.H2O4S/c2*2-1(7)3-4(5)6;1-5(2,3)4/h2*(H3,2,3,7);(H2,1,2,3,4).
What are the key properties of nitrothiourea;sulfuric acid?
nitrothiourea;sulfuric acid has a molecular weight of 340.32 g/mol, XLogP of -2.63, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nitrothiourea;sulfuric acid is sourced from PubChem (CID 173340435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).