CID 159965791

C7H13N3NaS6 — CID 159965791

IUPAC—
SMILESS=C(S)NCCN(CCNC(=S)S)C(=S)S.[Na]
InChIInChI=1S/C7H13N3S6.Na/c11-5(12)8-1-3-10(7(15)16)4-2-9-6(13)14;/h1-4H2,(H,15,16)(H2,8,11,12)(H2,9,13,14);
InChIKeyODXIQHQODYVLSX-UHFFFAOYSA-N
MW354.59 g/mol
LogP0.73
Rot. Bonds6

About CID 159965791

CID 159965791 (PubChem CID 159965791) has the molecular formula C7H13N3NaS6 and a molecular weight of 354.59 g/mol.

Molecular Properties

Compound NameCID 159965791
PubChem CID159965791
Molecular FormulaC7H13N3NaS6
Molecular Weight354.59 g/mol
Exact Mass353.93
IUPAC Name—
SMILESS=C(S)NCCN(CCNC(=S)S)C(=S)S.[Na]
InChIInChI=1S/C7H13N3S6.Na/c11-5(12)8-1-3-10(7(15)16)4-2-9-6(13)14;/h1-4H2,(H,15,16)(H2,8,11,12)(H2,9,13,14);
InChIKeyODXIQHQODYVLSX-UHFFFAOYSA-N
XLogP0.73
TPSA27.30 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.59
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159965791?
The IUPAC name of CID 159965791 (CID 159965791) is not available.
What is the SMILES notation for CID 159965791?
The canonical SMILES for CID 159965791 is S=C(S)NCCN(CCNC(=S)S)C(=S)S.[Na].
What is the InChIKey of CID 159965791?
The InChIKey is ODXIQHQODYVLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S6.Na/c11-5(12)8-1-3-10(7(15)16)4-2-9-6(13)14;/h1-4H2,(H,15,16)(H2,8,11,12)(H2,9,13,14);.
What are the key properties of CID 159965791?
CID 159965791 has a molecular weight of 354.59 g/mol, XLogP of 0.73, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159965791 is sourced from PubChem (CID 159965791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).