1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea

C23H25N2O3PS — CID 2781520

IUPAC1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea
SMILESCC(NC(=S)NCCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C23H25N2O3PS/c1-19(25-23(30)24-18-17-20-11-5-2-6-12-20)29(26,27-21-13-7-3-8-14-21)28-22-15-9-4-10-16-22/h2-16,19H,17-18H2,1H3,(H2,24,25,30)
InChIKeyDKLKYCAQHYHOSF-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.39
Rot. Bonds9

About 1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea

1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea (PubChem CID 2781520) has the molecular formula C23H25N2O3PS and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea
PubChem CID2781520
Molecular FormulaC23H25N2O3PS
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea
SMILESCC(NC(=S)NCCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C23H25N2O3PS/c1-19(25-23(30)24-18-17-20-11-5-2-6-12-20)29(26,27-21-13-7-3-8-14-21)28-22-15-9-4-10-16-22/h2-16,19H,17-18H2,1H3,(H2,24,25,30)
InChIKeyDKLKYCAQHYHOSF-UHFFFAOYSA-N
XLogP5.39
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2R)-1-methoxypropan-2-yl]-3-(2-phenylethyl)thiourea
CID 7941515
1-(2-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 17284156
3-butan-2-yloxy-N-(2-phenylethylcarbamothioyl)benzamide
CID 17149973
N-diphenoxyphosphoryl-2-phenylethanamine
CID 26793774
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
N-(2-phenylethyl)ethanethioamide
CID 58678856
2-(3-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659062
2-(4-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659061
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
2-cyano-N-(2-phenylethyl)butanamide
CID 55207760
2-methyl-N-[2-(4-phenoxyphenyl)ethyl]propanamide
CID 22953723
1-(2-tert-butylphenyl)-3-(2-phenylethyl)thiourea
CID 7939289

Frequently Asked Questions

What is the IUPAC name of 1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea (CID 2781520) is 1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea is CC(NC(=S)NCCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea?
The InChIKey is DKLKYCAQHYHOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2O3PS/c1-19(25-23(30)24-18-17-20-11-5-2-6-12-20)29(26,27-21-13-7-3-8-14-21)28-22-15-9-4-10-16-22/h2-16,19H,17-18H2,1H3,(H2,24,25,30).
What are the key properties of 1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea?
1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea has a molecular weight of 440.50 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-diphenoxyphosphorylethyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 2781520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).