1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea

C24H27N4OPS — CID 118949793

IUPAC1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea
SMILESCN(CCOP1N(c2ccccc2)CCN1c1ccccc1)C(=S)Nc1ccccc1
InChIInChI=1S/C24H27N4OPS/c1-26(24(31)25-21-11-5-2-6-12-21)19-20-29-30-27(22-13-7-3-8-14-22)17-18-28(30)23-15-9-4-10-16-23/h2-16H,17-20H2,1H3,(H,25,31)
InChIKeyXSHFBDAAMHDTNH-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.59
Rot. Bonds7

About 1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea

1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea (PubChem CID 118949793) has the molecular formula C24H27N4OPS and a molecular weight of 450.55 g/mol. Its IUPAC name is 1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea
PubChem CID118949793
Molecular FormulaC24H27N4OPS
Molecular Weight450.55 g/mol
Exact Mass450.16
IUPAC Name1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea
SMILESCN(CCOP1N(c2ccccc2)CCN1c1ccccc1)C(=S)Nc1ccccc1
InChIInChI=1S/C24H27N4OPS/c1-26(24(31)25-21-11-5-2-6-12-21)19-20-29-30-27(22-13-7-3-8-14-22)17-18-28(30)23-15-9-4-10-16-23/h2-16H,17-20H2,1H3,(H,25,31)
InChIKeyXSHFBDAAMHDTNH-UHFFFAOYSA-N
XLogP5.59
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea?
The IUPAC name of 1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea (CID 118949793) is 1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea.
What is the SMILES notation for 1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea?
The canonical SMILES for 1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea is CN(CCOP1N(c2ccccc2)CCN1c1ccccc1)C(=S)Nc1ccccc1.
What is the InChIKey of 1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea?
The InChIKey is XSHFBDAAMHDTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N4OPS/c1-26(24(31)25-21-11-5-2-6-12-21)19-20-29-30-27(22-13-7-3-8-14-22)17-18-28(30)23-15-9-4-10-16-23/h2-16H,17-20H2,1H3,(H,25,31).
What are the key properties of 1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea?
1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea has a molecular weight of 450.55 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea is sourced from PubChem (CID 118949793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).