1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea

C22H30N3O2PS — CID 23820411

IUPAC1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N=P(c2ccccc2)(N2CCOCC2)C(C)(C)C)cc1
InChIInChI=1S/C22H30N3O2PS/c1-22(2,3)28(20-8-6-5-7-9-20,25-14-16-27-17-15-25)24-21(29)23-18-10-12-19(26-4)13-11-18/h5-13H,14-17H2,1-4H3,(H,23,29)
InChIKeyXLIXGBQNMUFQPK-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.96
Rot. Bonds4

About 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea

1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea (PubChem CID 23820411) has the molecular formula C22H30N3O2PS and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea
PubChem CID23820411
Molecular FormulaC22H30N3O2PS
Molecular Weight431.54 g/mol
Exact Mass431.18
IUPAC Name1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N=P(c2ccccc2)(N2CCOCC2)C(C)(C)C)cc1
InChIInChI=1S/C22H30N3O2PS/c1-22(2,3)28(20-8-6-5-7-9-20,25-14-16-27-17-15-25)24-21(29)23-18-10-12-19(26-4)13-11-18/h5-13H,14-17H2,1-4H3,(H,23,29)
InChIKeyXLIXGBQNMUFQPK-UHFFFAOYSA-N
XLogP4.96
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea
CID 4595013
1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2-methylphenyl)thiourea
CID 23986718
1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea
CID 23961809
1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea
CID 7690019
N'-dimorpholin-4-ylphosphoryl-N-(4-methoxyphenyl)morpholine-4-carboximidamide
CID 3102214
N-(4-methoxyphenyl)-2-morpholin-4-ylacetamide;oxalic acid
CID 11948773
1-(4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 8599945
N-(4-methoxyphenyl)-2-(2-morpholin-4-ylanilino)acetamide
CID 109009136
1-morpholin-4-yl-3-(4-phenoxyphenyl)thiourea
CID 891971
1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea
CID 4227182
1-(4-methoxyphenyl)-3-[1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 48628219
N-[4-(4-methoxyphenoxy)phenyl]-2-morpholin-4-ylbenzamide
CID 131937049

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea (CID 23820411) is 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N=P(c2ccccc2)(N2CCOCC2)C(C)(C)C)cc1.
What is the InChIKey of 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea?
The InChIKey is XLIXGBQNMUFQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N3O2PS/c1-22(2,3)28(20-8-6-5-7-9-20,25-14-16-27-17-15-25)24-21(29)23-18-10-12-19(26-4)13-11-18/h5-13H,14-17H2,1-4H3,(H,23,29).
What are the key properties of 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea?
1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea has a molecular weight of 431.54 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 23820411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).