bis(3-azanidylpropylazanide);chromium;diisothiocyanate

C8H16CrN6S2-6 — CID 5257180

IUPACbis(3-azanidylpropylazanide);chromium;diisothiocyanate
SMILES[Cr].[N-]=C=S.[N-]=C=S.[NH-]CCC[NH-].[NH-]CCC[NH-]
InChIInChI=1S/2C3H8N2.2CNS.Cr/c2*4-2-1-3-5;2*2-1-3;/h2*4-5H,1-3H2;;;/q2*-2;2*-1;
InChIKeyXNJKVPKTPLOJGB-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.28
Rot. Bonds4

About bis(3-azanidylpropylazanide);chromium;diisothiocyanate

bis(3-azanidylpropylazanide);chromium;diisothiocyanate (PubChem CID 5257180) has the molecular formula C8H16CrN6S2-6 and a molecular weight of 312.39 g/mol. Its IUPAC name is bis(3-azanidylpropylazanide);chromium;diisothiocyanate.

Molecular Properties

Compound Namebis(3-azanidylpropylazanide);chromium;diisothiocyanate
PubChem CID5257180
Molecular FormulaC8H16CrN6S2-6
Molecular Weight312.39 g/mol
Exact Mass312.03
IUPAC Namebis(3-azanidylpropylazanide);chromium;diisothiocyanate
SMILES[Cr].[N-]=C=S.[N-]=C=S.[NH-]CCC[NH-].[NH-]CCC[NH-]
InChIInChI=1S/2C3H8N2.2CNS.Cr/c2*4-2-1-3-5;2*2-1-3;/h2*4-5H,1-3H2;;;/q2*-2;2*-1;
InChIKeyXNJKVPKTPLOJGB-UHFFFAOYSA-N
XLogP4.28
TPSA139.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze bis(3-azanidylpropylazanide);chromium;diisothiocyanate 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 bis(3-azanidylpropylazanide);chromium;diisothiocyanate?
The IUPAC name of bis(3-azanidylpropylazanide);chromium;diisothiocyanate (CID 5257180) is bis(3-azanidylpropylazanide);chromium;diisothiocyanate.
What is the SMILES notation for bis(3-azanidylpropylazanide);chromium;diisothiocyanate?
The canonical SMILES for bis(3-azanidylpropylazanide);chromium;diisothiocyanate is [Cr].[N-]=C=S.[N-]=C=S.[NH-]CCC[NH-].[NH-]CCC[NH-].
What is the InChIKey of bis(3-azanidylpropylazanide);chromium;diisothiocyanate?
The InChIKey is XNJKVPKTPLOJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H8N2.2CNS.Cr/c2*4-2-1-3-5;2*2-1-3;/h2*4-5H,1-3H2;;;/q2*-2;2*-1;.
What are the key properties of bis(3-azanidylpropylazanide);chromium;diisothiocyanate?
bis(3-azanidylpropylazanide);chromium;diisothiocyanate has a molecular weight of 312.39 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-azanidylpropylazanide);chromium;diisothiocyanate is sourced from PubChem (CID 5257180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).