1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea

C21H34N5O3PS — CID 4599435

IUPAC1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(C=NNC(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)c1
InChIInChI=1S/C21H34N5O3PS/c1-21(2,3)30(25-8-12-28-13-9-25,26-10-14-29-15-11-26)24-20(31)23-22-17-18-6-5-7-19(16-18)27-4/h5-7,16-17H,8-15H2,1-4H3,(H,23,31)
InChIKeyBJFSZLYNXNARQB-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.40
Rot. Bonds5

About 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea

1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea (PubChem CID 4599435) has the molecular formula C21H34N5O3PS and a molecular weight of 467.58 g/mol. Its IUPAC name is 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea
PubChem CID4599435
Molecular FormulaC21H34N5O3PS
Molecular Weight467.58 g/mol
Exact Mass467.21
IUPAC Name1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(C=NNC(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)c1
InChIInChI=1S/C21H34N5O3PS/c1-21(2,3)30(25-8-12-28-13-9-25,26-10-14-29-15-11-26)24-20(31)23-22-17-18-6-5-7-19(16-18)27-4/h5-7,16-17H,8-15H2,1-4H3,(H,23,31)
InChIKeyBJFSZLYNXNARQB-UHFFFAOYSA-N
XLogP3.40
TPSA70.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
CID 135676194
1,3-bis[(Z)-(3-methoxyphenyl)methylideneamino]urea
CID 5414266
N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6011810
[(E)-(3-methoxyphenyl)methylideneamino]carbamic acid
CID 87622449
1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea
CID 23820411
(2S)-2-hydroxy-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
CID 5413551
1-[(E)-(3-methoxyphenyl)methylideneamino]-2-methylguanidine
CID 166950258
N-[(E)-(3-methoxyphenyl)methylideneamino]methanamine
CID 110339403
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 6041187
1-(2-morpholin-4-ylethyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934173
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
N-[(E)-benzylideneamino]morpholine-4-carbothioamide
CID 6873170

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea (CID 4599435) is 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea is COc1cccc(C=NNC(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)c1.
What is the InChIKey of 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is BJFSZLYNXNARQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N5O3PS/c1-21(2,3)30(25-8-12-28-13-9-25,26-10-14-29-15-11-26)24-20(31)23-22-17-18-6-5-7-19(16-18)27-4/h5-7,16-17H,8-15H2,1-4H3,(H,23,31).
What are the key properties of 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea?
1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 467.58 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 4599435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).