aluminum tris(N,N-dimethylcarbamodithioate)

C9H18AlN3S6 — CID 3045526

IUPACaluminum tris(N,N-dimethylcarbamodithioate)
SMILESCN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Al+3]
InChIInChI=1S/3C3H7NS2.Al/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3
InChIKeyJNHMQTYTWYIQSK-UHFFFAOYSA-K
MW387.65 g/mol
LogP0.76
Rot. Bonds

About aluminum tris(N,N-dimethylcarbamodithioate)

aluminum tris(N,N-dimethylcarbamodithioate) (PubChem CID 3045526) has the molecular formula C9H18AlN3S6 and a molecular weight of 387.65 g/mol. Its IUPAC name is aluminum tris(N,N-dimethylcarbamodithioate).

Molecular Properties

Compound Namealuminum tris(N,N-dimethylcarbamodithioate)
PubChem CID3045526
Molecular FormulaC9H18AlN3S6
Molecular Weight387.65 g/mol
Exact Mass386.96
IUPAC Namealuminum tris(N,N-dimethylcarbamodithioate)
SMILESCN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Al+3]
InChIInChI=1S/3C3H7NS2.Al/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3
InChIKeyJNHMQTYTWYIQSK-UHFFFAOYSA-K
XLogP0.76
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.65
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze aluminum tris(N,N-dimethylcarbamodithioate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aluminum tris(N,N-dimethylcarbamodithioate)?
The IUPAC name of aluminum tris(N,N-dimethylcarbamodithioate) (CID 3045526) is aluminum tris(N,N-dimethylcarbamodithioate).
What is the SMILES notation for aluminum tris(N,N-dimethylcarbamodithioate)?
The canonical SMILES for aluminum tris(N,N-dimethylcarbamodithioate) is CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Al+3].
What is the InChIKey of aluminum tris(N,N-dimethylcarbamodithioate)?
The InChIKey is JNHMQTYTWYIQSK-UHFFFAOYSA-K. The full InChI is InChI=1S/3C3H7NS2.Al/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3.
What are the key properties of aluminum tris(N,N-dimethylcarbamodithioate)?
aluminum tris(N,N-dimethylcarbamodithioate) has a molecular weight of 387.65 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(N,N-dimethylcarbamodithioate) is sourced from PubChem (CID 3045526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).