N-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate

C25H38NPS — CID 134886130

IUPACN-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate
SMILES[S-]/C(=N\c1ccccc1)[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H38NPS/c28-25(26-21-13-5-1-6-14-21)27(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1,5-6,13-14,22-24H,2-4,7-12,15-20H2
InChIKeyIJVBQEMBIDVYBE-UHFFFAOYSA-N
MW415.63 g/mol
LogP8.24
Rot. Bonds5

About N-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate

N-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate (PubChem CID 134886130) has the molecular formula C25H38NPS and a molecular weight of 415.63 g/mol. Its IUPAC name is N-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate.

Molecular Properties

Compound NameN-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate
PubChem CID134886130
Molecular FormulaC25H38NPS
Molecular Weight415.63 g/mol
Exact Mass415.25
IUPAC NameN-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate
SMILES[S-]/C(=N\c1ccccc1)[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H38NPS/c28-25(26-21-13-5-1-6-14-21)27(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1,5-6,13-14,22-24H,2-4,7-12,15-20H2
InChIKeyIJVBQEMBIDVYBE-UHFFFAOYSA-N
XLogP8.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 58.24
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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Related Compounds

N-(triphenylphosphoranylidene)aniline
CID 75352
2-N,4-N,1,3-tetraphenyl-1,3-diphosphetane-2,4-diimine
CID 13212319
Benzenamine, N-[(triphenylphosphoranylidene)ethenylidene]-
CID 11760607
4-Dicyclohexylphosphanylaniline
CID 101195784
methyl N-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanimidothioate
CID 327774
Benzenamine, N-[bis(diphenylphosphino)ethenylidene]-
CID 11409121
N-phenyl-1-phenylphosphanylidenemethanimine
CID 13212325
(2-Diphenylphosphinothioylphenyl)-phenyldiazene
CID 86072961
lithium 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate
CID 134871115
N-phenyl-1-triethylphosphaniumylmethanimidothioate
CID 134886051
ethyl 1-dicyclohexylphosphanyl-N-phenylmethanimidothioate
CID 134917246
methyl N-phenyl-1-[tricyclohexyl(iodo)-lambda5-phosphanyl]methanimidothioate
CID 134976675

Frequently Asked Questions

What is the IUPAC name of N-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate?
The IUPAC name of N-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate (CID 134886130) is N-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate.
What is the SMILES notation for N-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate?
The canonical SMILES for N-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate is [S-]/C(=N\c1ccccc1)[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate?
The InChIKey is IJVBQEMBIDVYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38NPS/c28-25(26-21-13-5-1-6-14-21)27(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1,5-6,13-14,22-24H,2-4,7-12,15-20H2.
What are the key properties of N-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate?
N-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate has a molecular weight of 415.63 g/mol, XLogP of 8.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1-tricyclohexylphosphaniumylmethanimidothioate is sourced from PubChem (CID 134886130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).