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

C22H30N3OPS — CID 4595013

IUPAC1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N=P(c2ccccc2)(N2CCOCC2)C(C)(C)C)cc1
InChIInChI=1S/C22H30N3OPS/c1-18-10-12-19(13-11-18)23-21(28)24-27(22(2,3)4,20-8-6-5-7-9-20)25-14-16-26-17-15-25/h5-13H,14-17H2,1-4H3,(H,23,28)
InChIKeyUGCZYZOEZZQQBR-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.26
Rot. Bonds3

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

1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea (PubChem CID 4595013) has the molecular formula C22H30N3OPS and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea
PubChem CID4595013
Molecular FormulaC22H30N3OPS
Molecular Weight415.54 g/mol
Exact Mass415.18
IUPAC Name1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N=P(c2ccccc2)(N2CCOCC2)C(C)(C)C)cc1
InChIInChI=1S/C22H30N3OPS/c1-18-10-12-19(13-11-18)23-21(28)24-27(22(2,3)4,20-8-6-5-7-9-20)25-14-16-26-17-15-25/h5-13H,14-17H2,1-4H3,(H,23,28)
InChIKeyUGCZYZOEZZQQBR-UHFFFAOYSA-N
XLogP5.26
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea (CID 4595013) is 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea is Cc1ccc(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-methylphenyl)thiourea?
The InChIKey is UGCZYZOEZZQQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N3OPS/c1-18-10-12-19(13-11-18)23-21(28)24-27(22(2,3)4,20-8-6-5-7-9-20)25-14-16-26-17-15-25/h5-13H,14-17H2,1-4H3,(H,23,28).
What are the key properties of 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea?
1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea has a molecular weight of 415.54 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 4595013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).