1,3-bis(diphenylphosphanyl)thiourea

C25H22N2P2S — CID 11189990

IUPAC1,3-bis(diphenylphosphanyl)thiourea
SMILESS=C(NP(c1ccccc1)c1ccccc1)NP(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2P2S/c30-25(26-28(21-13-5-1-6-14-21)22-15-7-2-8-16-22)27-29(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,(H2,26,27,30)
InChIKeyJALOGEXWAUOARS-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.55
Rot. Bonds6

About 1,3-bis(diphenylphosphanyl)thiourea

1,3-bis(diphenylphosphanyl)thiourea (PubChem CID 11189990) has the molecular formula C25H22N2P2S and a molecular weight of 444.48 g/mol. Its IUPAC name is 1,3-bis(diphenylphosphanyl)thiourea.

Molecular Properties

Compound Name1,3-bis(diphenylphosphanyl)thiourea
PubChem CID11189990
Molecular FormulaC25H22N2P2S
Molecular Weight444.48 g/mol
Exact Mass444.10
IUPAC Name1,3-bis(diphenylphosphanyl)thiourea
SMILESS=C(NP(c1ccccc1)c1ccccc1)NP(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2P2S/c30-25(26-28(21-13-5-1-6-14-21)22-15-7-2-8-16-22)27-29(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,(H2,26,27,30)
InChIKeyJALOGEXWAUOARS-UHFFFAOYSA-N
XLogP4.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

diphenylphosphanylthiourea
CID 11467905
N-diphenylphosphanylmethanamine
CID 11365917
N-diphenylphosphanyl-4-methylbenzamide
CID 102381455
thiourea;triphenylphosphane
CID 21285879
chromium;N-diphenylphosphanylpropan-2-amine;trihydrochloride
CID 175534500
2,2-bis(diphenylphosphanyl)ethanedithioate
CID 102010379
triphenylphosphane
CID 139056248
diphenylphosphinous acid;hydrochloride
CID 67934097
phenylphosphonous acid;zinc
CID 141187307
1-(2-diphenylphosphanylethyl)-3-phenylthiourea
CID 10855156
1,3-bis(diphenylphosphanyl)propane-1,3-dione
CID 13144216
trans-(1S,2S)-1-N,2-N-bis(diphenylphosphanyl)cyclohexane-1,2-diamine
CID 87643096

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(diphenylphosphanyl)thiourea?
The IUPAC name of 1,3-bis(diphenylphosphanyl)thiourea (CID 11189990) is 1,3-bis(diphenylphosphanyl)thiourea.
What is the SMILES notation for 1,3-bis(diphenylphosphanyl)thiourea?
The canonical SMILES for 1,3-bis(diphenylphosphanyl)thiourea is S=C(NP(c1ccccc1)c1ccccc1)NP(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-bis(diphenylphosphanyl)thiourea?
The InChIKey is JALOGEXWAUOARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2P2S/c30-25(26-28(21-13-5-1-6-14-21)22-15-7-2-8-16-22)27-29(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,(H2,26,27,30).
What are the key properties of 1,3-bis(diphenylphosphanyl)thiourea?
1,3-bis(diphenylphosphanyl)thiourea has a molecular weight of 444.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(diphenylphosphanyl)thiourea is sourced from PubChem (CID 11189990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).