N-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide

C20H16Br2NOPS — CID 2779940

IUPACN-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide
SMILESCc1cc(Br)c(NC(=S)P(=O)(c2ccccc2)c2ccccc2)c(Br)c1
InChIInChI=1S/C20H16Br2NOPS/c1-14-12-17(21)19(18(22)13-14)23-20(26)25(24,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13H,1H3,(H,23,26)
InChIKeyFIBLKDTZBFMKNR-UHFFFAOYSA-N
MW509.20 g/mol
LogP6.23
Rot. Bonds4

About N-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide

N-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide (PubChem CID 2779940) has the molecular formula C20H16Br2NOPS and a molecular weight of 509.20 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide
PubChem CID2779940
Molecular FormulaC20H16Br2NOPS
Molecular Weight509.20 g/mol
Exact Mass506.91
IUPAC NameN-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide
SMILESCc1cc(Br)c(NC(=S)P(=O)(c2ccccc2)c2ccccc2)c(Br)c1
InChIInChI=1S/C20H16Br2NOPS/c1-14-12-17(21)19(18(22)13-14)23-20(26)25(24,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13H,1H3,(H,23,26)
InChIKeyFIBLKDTZBFMKNR-UHFFFAOYSA-N
XLogP6.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.20
LogP ≤ 56.23
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 N-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide?
The IUPAC name of N-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide (CID 2779940) is N-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide.
What is the SMILES notation for N-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide?
The canonical SMILES for N-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide is Cc1cc(Br)c(NC(=S)P(=O)(c2ccccc2)c2ccccc2)c(Br)c1.
What is the InChIKey of N-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide?
The InChIKey is FIBLKDTZBFMKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2NOPS/c1-14-12-17(21)19(18(22)13-14)23-20(26)25(24,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13H,1H3,(H,23,26).
What are the key properties of N-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide?
N-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide has a molecular weight of 509.20 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide is sourced from PubChem (CID 2779940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).