4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione

C29H26N2P2S3 — CID 102527851

IUPAC4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione
SMILESCn1c(P(=S)(c2ccccc2)c2ccccc2)c(P(=S)(c2ccccc2)c2ccccc2)n(C)c1=S
InChIInChI=1S/C29H26N2P2S3/c1-30-27(32(35,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(31(2)29(30)34)33(36,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,1-2H3
InChIKeyQTCFTKNVOLWJHH-UHFFFAOYSA-N
MW560.69 g/mol
LogP4.60
Rot. Bonds6

About 4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione

4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione (PubChem CID 102527851) has the molecular formula C29H26N2P2S3 and a molecular weight of 560.69 g/mol. Its IUPAC name is 4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione.

Molecular Properties

Compound Name4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione
PubChem CID102527851
Molecular FormulaC29H26N2P2S3
Molecular Weight560.69 g/mol
Exact Mass560.07
IUPAC Name4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione
SMILESCn1c(P(=S)(c2ccccc2)c2ccccc2)c(P(=S)(c2ccccc2)c2ccccc2)n(C)c1=S
InChIInChI=1S/C29H26N2P2S3/c1-30-27(32(35,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(31(2)29(30)34)33(36,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,1-2H3
InChIKeyQTCFTKNVOLWJHH-UHFFFAOYSA-N
XLogP4.60
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione?
The IUPAC name of 4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione (CID 102527851) is 4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione.
What is the SMILES notation for 4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione?
The canonical SMILES for 4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione is Cn1c(P(=S)(c2ccccc2)c2ccccc2)c(P(=S)(c2ccccc2)c2ccccc2)n(C)c1=S.
What is the InChIKey of 4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione?
The InChIKey is QTCFTKNVOLWJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2P2S3/c1-30-27(32(35,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(31(2)29(30)34)33(36,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,1-2H3.
What are the key properties of 4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione?
4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione has a molecular weight of 560.69 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(diphenylphosphinothioyl)-1,3-dimethylimidazole-2-thione is sourced from PubChem (CID 102527851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).