octyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate

C28H33N2PS2 — CID 139086651

IUPACoctyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate
SMILESCCCCCCCCSC(=S)N/N=C/c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N2PS2/c1-2-3-4-5-6-15-22-33-28(32)30-29-23-24-16-13-14-21-27(24)31(25-17-9-7-10-18-25)26-19-11-8-12-20-26/h7-14,16-21,23H,2-6,15,22H2,1H3,(H,30,32)/b29-23+
InChIKeyIJQZPIQUGMWFNN-BYNJWEBRSA-N
MW492.69 g/mol
LogP6.75
Rot. Bonds12

About octyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate

octyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate (PubChem CID 139086651) has the molecular formula C28H33N2PS2 and a molecular weight of 492.69 g/mol. Its IUPAC name is octyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Nameoctyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate
PubChem CID139086651
Molecular FormulaC28H33N2PS2
Molecular Weight492.69 g/mol
Exact Mass492.18
IUPAC Nameoctyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate
SMILESCCCCCCCCSC(=S)N/N=C/c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N2PS2/c1-2-3-4-5-6-15-22-33-28(32)30-29-23-24-16-13-14-21-27(24)31(25-17-9-7-10-18-25)26-19-11-8-12-20-26/h7-14,16-21,23H,2-6,15,22H2,1H3,(H,30,32)/b29-23+
InChIKeyIJQZPIQUGMWFNN-BYNJWEBRSA-N
XLogP6.75
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

nonyl N-[(E)-benzylideneamino]carbamodithioate
CID 12948629
4,5-Bis(benzylthio)-3-pyridazinethiol
CID 3003786
Benzyl 3-[(E)-benzylidene]dithiocarbazate
CID 6848772
Benzyl 3-[(E,E)-3-phenylprop-2-enylidene]dithiocarbazate
CID 9995677
Benzyl-3-(3-phenylprop-2-enylidene)dithiocarbazate
CID 73208027
Benzyl N'-benzhydrylidenehydrazinecarbodithioate
CID 86020457
S-Hexyl (E)-3-(4-methylbenzylidene)dithiocarbazate
CID 139062003
Benzyl (E)-3-(2-methylbenzylidene)dithiocarbazate
CID 139081979
benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate
CID 139081980
(E)-4-Methylbenzyl 2-[(E)-3-phenylallylidene]hydrazinecarbodithioate
CID 139088319
[(E)-(2-diphenylphosphanylphenyl)methylideneamino]thiourea
CID 139153556
benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate
CID 3361565

Frequently Asked Questions

What is the IUPAC name of octyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate?
The IUPAC name of octyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate (CID 139086651) is octyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate.
What is the SMILES notation for octyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate?
The canonical SMILES for octyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate is CCCCCCCCSC(=S)N/N=C/c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of octyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate?
The InChIKey is IJQZPIQUGMWFNN-BYNJWEBRSA-N. The full InChI is InChI=1S/C28H33N2PS2/c1-2-3-4-5-6-15-22-33-28(32)30-29-23-24-16-13-14-21-27(24)31(25-17-9-7-10-18-25)26-19-11-8-12-20-26/h7-14,16-21,23H,2-6,15,22H2,1H3,(H,30,32)/b29-23+.
What are the key properties of octyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate?
octyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate has a molecular weight of 492.69 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N-[(E)-(2-diphenylphosphanylphenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 139086651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).