1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea

C20H32N5O4PS — CID 135676194

IUPAC1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)P(=NC(=S)N/N=C/c1cccc(O)c1O)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C20H32N5O4PS/c1-20(2,3)30(24-7-11-28-12-8-24,25-9-13-29-14-10-25)23-19(31)22-21-15-16-5-4-6-17(26)18(16)27/h4-6,15,26-27H,7-14H2,1-3H3,(H,22,31)/b21-15+
InChIKeyURNXKPJCWKZVNX-RCCKNPSSSA-N
MW469.55 g/mol
LogP2.80
Rot. Bonds4

About 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea

1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea (PubChem CID 135676194) has the molecular formula C20H32N5O4PS and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
PubChem CID135676194
Molecular FormulaC20H32N5O4PS
Molecular Weight469.55 g/mol
Exact Mass469.19
IUPAC Name1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)P(=NC(=S)N/N=C/c1cccc(O)c1O)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C20H32N5O4PS/c1-20(2,3)30(24-7-11-28-12-8-24,25-9-13-29-14-10-25)23-19(31)22-21-15-16-5-4-6-17(26)18(16)27/h4-6,15,26-27H,7-14H2,1-3H3,(H,22,31)/b21-15+
InChIKeyURNXKPJCWKZVNX-RCCKNPSSSA-N
XLogP2.80
TPSA102.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea (CID 135676194) is 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea is CC(C)(C)P(=NC(=S)N/N=C/c1cccc(O)c1O)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is URNXKPJCWKZVNX-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H32N5O4PS/c1-20(2,3)30(24-7-11-28-12-8-24,25-9-13-29-14-10-25)23-19(31)22-21-15-16-5-4-6-17(26)18(16)27/h4-6,15,26-27H,7-14H2,1-3H3,(H,22,31)/b21-15+.
What are the key properties of 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 469.55 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135676194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).