methyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate

C26H41INPS — CID 134976675

IUPACmethyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate
SMILESCS/C(=N\c1ccccc1)P(I)(C1CCCCC1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H41INPS/c1-30-26(28-22-14-6-2-7-15-22)29(27,23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2,6-7,14-15,23-25H,3-5,8-13,16-21H2,1H3/b28-26-
InChIKeyYCQDTMRJBOXGRV-SGEDCAFJSA-N
MW557.57 g/mol
LogP9.94
Rot. Bonds5

About methyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate

methyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate (PubChem CID 134976675) has the molecular formula C26H41INPS and a molecular weight of 557.57 g/mol. Its IUPAC name is methyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate.

Molecular Properties

Compound Namemethyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate
PubChem CID134976675
Molecular FormulaC26H41INPS
Molecular Weight557.57 g/mol
Exact Mass557.17
IUPAC Namemethyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate
SMILESCS/C(=N\c1ccccc1)P(I)(C1CCCCC1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H41INPS/c1-30-26(28-22-14-6-2-7-15-22)29(27,23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2,6-7,14-15,23-25H,3-5,8-13,16-21H2,1H3/b28-26-
InChIKeyYCQDTMRJBOXGRV-SGEDCAFJSA-N
XLogP9.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 59.94
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate 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 methyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate?
The IUPAC name of methyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate (CID 134976675) is methyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate.
What is the SMILES notation for methyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate?
The canonical SMILES for methyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate is CS/C(=N\c1ccccc1)P(I)(C1CCCCC1)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of methyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate?
The InChIKey is YCQDTMRJBOXGRV-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H41INPS/c1-30-26(28-22-14-6-2-7-15-22)29(27,23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2,6-7,14-15,23-25H,3-5,8-13,16-21H2,1H3/b28-26-.
What are the key properties of methyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate?
methyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate has a molecular weight of 557.57 g/mol, XLogP of 9.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-phenyl-1-[tricyclohexyl(iodo)-λ5-phosphanyl]methanimidothioate is sourced from PubChem (CID 134976675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).