carbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+)

C12H28ClN3SZr — CID 171766718

IUPACcarbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+)
SMILESC[N-]C.C[N-]C.C[N-]SC[C@@H]1CCCC1Cl.[CH3-].[Zr+4]
InChIInChI=1S/C7H13ClNS.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/t6-,7?;;;;/m0..../s1
InChIKeyOIKHHKNQZDRFAO-BEDASJRDSA-N
MW373.12 g/mol
LogP4.73
Rot. Bonds3

About carbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+)

carbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+) (PubChem CID 171766718) has the molecular formula C12H28ClN3SZr and a molecular weight of 373.12 g/mol. Its IUPAC name is carbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+).

Molecular Properties

Compound Namecarbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+)
PubChem CID171766718
Molecular FormulaC12H28ClN3SZr
Molecular Weight373.12 g/mol
Exact Mass371.07
IUPAC Namecarbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+)
SMILESC[N-]C.C[N-]C.C[N-]SC[C@@H]1CCCC1Cl.[CH3-].[Zr+4]
InChIInChI=1S/C7H13ClNS.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/t6-,7?;;;;/m0..../s1
InChIKeyOIKHHKNQZDRFAO-BEDASJRDSA-N
XLogP4.73
TPSA42.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.12
LogP ≤ 54.73
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 carbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+)?
The IUPAC name of carbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+) (CID 171766718) is carbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+).
What is the SMILES notation for carbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+)?
The canonical SMILES for carbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+) is C[N-]C.C[N-]C.C[N-]SC[C@@H]1CCCC1Cl.[CH3-].[Zr+4].
What is the InChIKey of carbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+)?
The InChIKey is OIKHHKNQZDRFAO-BEDASJRDSA-N. The full InChI is InChI=1S/C7H13ClNS.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/t6-,7?;;;;/m0..../s1.
What are the key properties of carbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+)?
carbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+) has a molecular weight of 373.12 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[(1S)-2-chlorocyclopentyl]methylsulfanyl-methylazanide;bis(dimethylazanide);zirconium(4+) is sourced from PubChem (CID 171766718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).