CID 50936105

C14H16Cl2GaN8S2 — CID 50936105

IUPAC—
SMILESCl[Ga]Cl.NC(=S)NN=Cc1ccccn1.NC(=S)NN=Cc1ccccn1
InChIInChI=1S/2C7H8N4S.2ClH.Ga/c2*8-7(12)11-10-5-6-3-1-2-4-9-6;;;/h2*1-5H,(H3,8,11,12);2*1H;/q;;;;+2/p-2
InChIKeyTYICUZATDWOWJW-UHFFFAOYSA-L
MW501.10 g/mol
LogP1.50
Rot. Bonds4

About CID 50936105

CID 50936105 (PubChem CID 50936105) has the molecular formula C14H16Cl2GaN8S2 and a molecular weight of 501.10 g/mol.

Molecular Properties

Compound NameCID 50936105
PubChem CID50936105
Molecular FormulaC14H16Cl2GaN8S2
Molecular Weight501.10 g/mol
Exact Mass498.96
IUPAC Name—
SMILESCl[Ga]Cl.NC(=S)NN=Cc1ccccn1.NC(=S)NN=Cc1ccccn1
InChIInChI=1S/2C7H8N4S.2ClH.Ga/c2*8-7(12)11-10-5-6-3-1-2-4-9-6;;;/h2*1-5H,(H3,8,11,12);2*1H;/q;;;;+2/p-2
InChIKeyTYICUZATDWOWJW-UHFFFAOYSA-L
XLogP1.50
TPSA126.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.10
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 CID 50936105?
The IUPAC name of CID 50936105 (CID 50936105) is not available.
What is the SMILES notation for CID 50936105?
The canonical SMILES for CID 50936105 is Cl[Ga]Cl.NC(=S)NN=Cc1ccccn1.NC(=S)NN=Cc1ccccn1.
What is the InChIKey of CID 50936105?
The InChIKey is TYICUZATDWOWJW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8N4S.2ClH.Ga/c2*8-7(12)11-10-5-6-3-1-2-4-9-6;;;/h2*1-5H,(H3,8,11,12);2*1H;/q;;;;+2/p-2.
What are the key properties of CID 50936105?
CID 50936105 has a molecular weight of 501.10 g/mol, XLogP of 1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 50936105 is sourced from PubChem (CID 50936105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).