CID 50935686

C14H20Cl2GaN4S — CID 50935686

IUPAC—
SMILESCC(=NNC(=S)N1CCCCCC1)c1ccccn1.Cl[Ga]Cl
InChIInChI=1S/C14H20N4S.2ClH.Ga/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18;;;/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19);2*1H;/q;;;+2/p-2
InChIKeyHTMGRNTZWMHWKL-UHFFFAOYSA-L
MW417.04 g/mol
LogP3.55
Rot. Bonds2

About CID 50935686

CID 50935686 (PubChem CID 50935686) has the molecular formula C14H20Cl2GaN4S and a molecular weight of 417.04 g/mol.

Molecular Properties

Compound NameCID 50935686
PubChem CID50935686
Molecular FormulaC14H20Cl2GaN4S
Molecular Weight417.04 g/mol
Exact Mass415.00
IUPAC Name—
SMILESCC(=NNC(=S)N1CCCCCC1)c1ccccn1.Cl[Ga]Cl
InChIInChI=1S/C14H20N4S.2ClH.Ga/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18;;;/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19);2*1H;/q;;;+2/p-2
InChIKeyHTMGRNTZWMHWKL-UHFFFAOYSA-L
XLogP3.55
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.04
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 50935686?
The IUPAC name of CID 50935686 (CID 50935686) is not available.
What is the SMILES notation for CID 50935686?
The canonical SMILES for CID 50935686 is CC(=NNC(=S)N1CCCCCC1)c1ccccn1.Cl[Ga]Cl.
What is the InChIKey of CID 50935686?
The InChIKey is HTMGRNTZWMHWKL-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H20N4S.2ClH.Ga/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18;;;/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19);2*1H;/q;;;+2/p-2.
What are the key properties of CID 50935686?
CID 50935686 has a molecular weight of 417.04 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 50935686 is sourced from PubChem (CID 50935686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).