CID 59093732

C7H6N4S6 — CID 59093732

IUPAC—
SMILES[CH]C(CSc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1
InChIInChI=1S/C7H6N4S6/c1-3(15-7-11-9-5(13)17-7)2-14-6-10-8-4(12)16-6/h1,3H,2H2,(H,8,12)(H,9,13)
InChIKeyJMRUJEWEPMCBBV-UHFFFAOYSA-N
MW338.56 g/mol
LogP3.68
Rot. Bonds5

About CID 59093732

CID 59093732 (PubChem CID 59093732) has the molecular formula C7H6N4S6 and a molecular weight of 338.56 g/mol.

Molecular Properties

Compound NameCID 59093732
PubChem CID59093732
Molecular FormulaC7H6N4S6
Molecular Weight338.56 g/mol
Exact Mass337.89
IUPAC Name—
SMILES[CH]C(CSc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1
InChIInChI=1S/C7H6N4S6/c1-3(15-7-11-9-5(13)17-7)2-14-6-10-8-4(12)16-6/h1,3H,2H2,(H,8,12)(H,9,13)
InChIKeyJMRUJEWEPMCBBV-UHFFFAOYSA-N
XLogP3.68
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59093732?
The IUPAC name of CID 59093732 (CID 59093732) is not available.
What is the SMILES notation for CID 59093732?
The canonical SMILES for CID 59093732 is [CH]C(CSc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1.
What is the InChIKey of CID 59093732?
The InChIKey is JMRUJEWEPMCBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S6/c1-3(15-7-11-9-5(13)17-7)2-14-6-10-8-4(12)16-6/h1,3H,2H2,(H,8,12)(H,9,13).
What are the key properties of CID 59093732?
CID 59093732 has a molecular weight of 338.56 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59093732 is sourced from PubChem (CID 59093732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).