4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol

C20H19N2O2PS — CID 135676253

IUPAC4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\NP(=S)(c1ccccc1)c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C20H19N2O2PS/c1-15(19-13-12-16(23)14-20(19)24)21-22-25(26,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,23-24H,1H3,(H,22,26)/b21-15+
InChIKeyMFPKTWXUHZKFEE-RCCKNPSSSA-N
MW382.43 g/mol
LogP3.46
Rot. Bonds5

About 4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol

4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol (PubChem CID 135676253) has the molecular formula C20H19N2O2PS and a molecular weight of 382.43 g/mol. Its IUPAC name is 4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol
PubChem CID135676253
Molecular FormulaC20H19N2O2PS
Molecular Weight382.43 g/mol
Exact Mass382.09
IUPAC Name4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\NP(=S)(c1ccccc1)c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C20H19N2O2PS/c1-15(19-13-12-16(23)14-20(19)24)21-22-25(26,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,23-24H,1H3,(H,22,26)/b21-15+
InChIKeyMFPKTWXUHZKFEE-RCCKNPSSSA-N
XLogP3.46
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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'}

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Related Compounds

2-[(Z)-[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]guanidine
CID 135460269
(4E)-4-[(2-diphenylphosphinothioylhydrazinyl)methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135501965
(1E)-1-(2,4-dihydroxyphenyl)ethanone [(E)-1-(2,4-dihydroxyphenyl)ethylidene]hydrazone
CID 135509488
1-(-1-(2,4-Dihydroxyphenyl)-3-phenylallylidene) thiosemicarbazide (16)
CID 136257957
4-[N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 263453
Benzene, 1,3-dihydroxy-4-iminobenzyl-
CID 136623045
4-(1-Hydrazinylethylidene)-3-hydroxycyclohexa-2,5-dien-1-one
CID 137035163
4-[(1e)-N-(2-{(e)-[(2-hydroxyphenyl)methylidene]amino}ethyl)ethanimidoyl]benzene-1,3-diol
CID 136863996
4-[(1e)-N-{2-[(z)-benzylideneamino]ethyl}ethanimidoyl]benzene-1,3-diol
CID 137185619
(e)-4-(1-(Propan-2-ylidenehydrazono)ethyl)benzene-1,3-diol
CID 162368577
4-((e)-1-(((e)-2-Hydroxybenzylidene)hydrazono)ethyl)benzene-1,3-diol
CID 177637860
2-(2,2-Dimethyl-5-phenylimidazol-4-yl)benzene-1,3,5-triol
CID 178324160

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol (CID 135676253) is 4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol is C/C(=N\NP(=S)(c1ccccc1)c1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is MFPKTWXUHZKFEE-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H19N2O2PS/c1-15(19-13-12-16(23)14-20(19)24)21-22-25(26,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,23-24H,1H3,(H,22,26)/b21-15+.
What are the key properties of 4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol?
4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol has a molecular weight of 382.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135676253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).