lithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate

C19H27LiNPS — CID 134871115

IUPAClithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate
SMILES[Li+].[S-]/C(=N\c1ccccc1)P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H28NPS.Li/c22-19(20-16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1,4-5,10-11,17-18H,2-3,6-9,12-15H2,(H,20,22);/q;+1/p-1
InChIKeyZIIRHMBNAPTKRA-UHFFFAOYSA-M
MW339.41 g/mol
LogP3.37
Rot. Bonds4

About lithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate

lithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate (PubChem CID 134871115) has the molecular formula C19H27LiNPS and a molecular weight of 339.41 g/mol. Its IUPAC name is lithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate.

Molecular Properties

Compound Namelithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate
PubChem CID134871115
Molecular FormulaC19H27LiNPS
Molecular Weight339.41 g/mol
Exact Mass339.18
IUPAC Namelithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate
SMILES[Li+].[S-]/C(=N\c1ccccc1)P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H28NPS.Li/c22-19(20-16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1,4-5,10-11,17-18H,2-3,6-9,12-15H2,(H,20,22);/q;+1/p-1
InChIKeyZIIRHMBNAPTKRA-UHFFFAOYSA-M
XLogP3.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate?
The IUPAC name of lithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate (CID 134871115) is lithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate.
What is the SMILES notation for lithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate?
The canonical SMILES for lithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate is [Li+].[S-]/C(=N\c1ccccc1)P(C1CCCCC1)C1CCCCC1.
What is the InChIKey of lithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate?
The InChIKey is ZIIRHMBNAPTKRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28NPS.Li/c22-19(20-16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1,4-5,10-11,17-18H,2-3,6-9,12-15H2,(H,20,22);/q;+1/p-1.
What are the key properties of lithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate?
lithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate has a molecular weight of 339.41 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate is sourced from PubChem (CID 134871115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).