(2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+)

C12H28BrN3SZr — CID 171766648

IUPAC(2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+)
SMILESC[N-]C.C[N-]C.C[N-]SCC1CCCC1Br.[CH3-].[Zr+4]
InChIInChI=1S/C7H13BrNS.2C2H6N.CH3.Zr/c1-9-10-5-6-3-2-4-7(6)8;2*1-3-2;;/h6-7H,2-5H2,1H3;2*1-2H3;1H3;/q4*-1;+4
InChIKeyOJFWRYCDZZVYCY-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.89
Rot. Bonds3

About (2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+)

(2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+) (PubChem CID 171766648) has the molecular formula C12H28BrN3SZr and a molecular weight of 417.57 g/mol. Its IUPAC name is (2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+).

Molecular Properties

Compound Name(2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+)
PubChem CID171766648
Molecular FormulaC12H28BrN3SZr
Molecular Weight417.57 g/mol
Exact Mass415.02
IUPAC Name(2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+)
SMILESC[N-]C.C[N-]C.C[N-]SCC1CCCC1Br.[CH3-].[Zr+4]
InChIInChI=1S/C7H13BrNS.2C2H6N.CH3.Zr/c1-9-10-5-6-3-2-4-7(6)8;2*1-3-2;;/h6-7H,2-5H2,1H3;2*1-2H3;1H3;/q4*-1;+4
InChIKeyOJFWRYCDZZVYCY-UHFFFAOYSA-N
XLogP4.89
TPSA42.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+)?
The IUPAC name of (2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+) (CID 171766648) is (2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+).
What is the SMILES notation for (2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+)?
The canonical SMILES for (2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+) is C[N-]C.C[N-]C.C[N-]SCC1CCCC1Br.[CH3-].[Zr+4].
What is the InChIKey of (2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+)?
The InChIKey is OJFWRYCDZZVYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrNS.2C2H6N.CH3.Zr/c1-9-10-5-6-3-2-4-7(6)8;2*1-3-2;;/h6-7H,2-5H2,1H3;2*1-2H3;1H3;/q4*-1;+4.
What are the key properties of (2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+)?
(2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+) has a molecular weight of 417.57 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromocyclopentyl)methylsulfanyl-methylazanide;carbanide;bis(dimethylazanide);zirconium(4+) is sourced from PubChem (CID 171766648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).