1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene

C20H18N3O2PS — CID 3956299

IUPAC1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene
SMILESCC(=NNP(=S)(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N3O2PS/c1-16(17-9-8-10-18(15-17)23(24)25)21-22-26(27,19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-15H,1H3,(H,22,27)
InChIKeyAOPJVUFTHYCELU-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.95
Rot. Bonds6

About 1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene

1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene (PubChem CID 3956299) has the molecular formula C20H18N3O2PS and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene
PubChem CID3956299
Molecular FormulaC20H18N3O2PS
Molecular Weight395.42 g/mol
Exact Mass395.09
IUPAC Name1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene
SMILESCC(=NNP(=S)(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N3O2PS/c1-16(17-9-8-10-18(15-17)23(24)25)21-22-26(27,19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-15H,1H3,(H,22,27)
InChIKeyAOPJVUFTHYCELU-UHFFFAOYSA-N
XLogP3.95
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
CID 3478000
3-nitro-N-[1-(4-phenylphenyl)ethylideneamino]benzamide
CID 1070769
1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea
CID 789048
N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide
CID 3495200
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide
CID 71730714
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405

Frequently Asked Questions

What is the IUPAC name of 1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene?
The IUPAC name of 1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene (CID 3956299) is 1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene.
What is the SMILES notation for 1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene?
The canonical SMILES for 1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene is CC(=NNP(=S)(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene?
The InChIKey is AOPJVUFTHYCELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N3O2PS/c1-16(17-9-8-10-18(15-17)23(24)25)21-22-26(27,19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-15H,1H3,(H,22,27).
What are the key properties of 1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene?
1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene has a molecular weight of 395.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene is sourced from PubChem (CID 3956299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).