CID 173386577

C10H10N4NaO4S2 — CID 173386577

IUPAC—
SMILESCC1N=NC(=S)N1NC(=O)c1ccccc1S(=O)(=O)O.[Na]
InChIInChI=1S/C10H10N4O4S2.Na/c1-6-11-12-10(19)14(6)13-9(15)7-4-2-3-5-8(7)20(16,17)18;/h2-6H,1H3,(H,13,15)(H,16,17,18);
InChIKeySQEPZNVHEYIZSM-UHFFFAOYSA-N
MW337.34 g/mol
LogP0.60
Rot. Bonds3

About CID 173386577

CID 173386577 (PubChem CID 173386577) has the molecular formula C10H10N4NaO4S2 and a molecular weight of 337.34 g/mol.

Molecular Properties

Compound NameCID 173386577
PubChem CID173386577
Molecular FormulaC10H10N4NaO4S2
Molecular Weight337.34 g/mol
Exact Mass337.00
IUPAC Name—
SMILESCC1N=NC(=S)N1NC(=O)c1ccccc1S(=O)(=O)O.[Na]
InChIInChI=1S/C10H10N4O4S2.Na/c1-6-11-12-10(19)14(6)13-9(15)7-4-2-3-5-8(7)20(16,17)18;/h2-6H,1H3,(H,13,15)(H,16,17,18);
InChIKeySQEPZNVHEYIZSM-UHFFFAOYSA-N
XLogP0.60
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173386577?
The IUPAC name of CID 173386577 (CID 173386577) is not available.
What is the SMILES notation for CID 173386577?
The canonical SMILES for CID 173386577 is CC1N=NC(=S)N1NC(=O)c1ccccc1S(=O)(=O)O.[Na].
What is the InChIKey of CID 173386577?
The InChIKey is SQEPZNVHEYIZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S2.Na/c1-6-11-12-10(19)14(6)13-9(15)7-4-2-3-5-8(7)20(16,17)18;/h2-6H,1H3,(H,13,15)(H,16,17,18);.
What are the key properties of CID 173386577?
CID 173386577 has a molecular weight of 337.34 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173386577 is sourced from PubChem (CID 173386577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).