2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide

C21H20NOPS — CID 10861451

IUPAC2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide
SMILESCNC(=S)c1ccccc1CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20NOPS/c1-22-21(25)20-15-9-8-10-17(20)16-24(23,18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-15H,16H2,1H3,(H,22,25)
InChIKeyCAQAXLMTZPEOMC-UHFFFAOYSA-N
MW365.44 g/mol
LogP4.10
Rot. Bonds5

About 2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide

2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide (PubChem CID 10861451) has the molecular formula C21H20NOPS and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide
PubChem CID10861451
Molecular FormulaC21H20NOPS
Molecular Weight365.44 g/mol
Exact Mass365.10
IUPAC Name2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide
SMILESCNC(=S)c1ccccc1CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20NOPS/c1-22-21(25)20-15-9-8-10-17(20)16-24(23,18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-15H,16H2,1H3,(H,22,25)
InChIKeyCAQAXLMTZPEOMC-UHFFFAOYSA-N
XLogP4.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 54.10
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 2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide?
The IUPAC name of 2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide (CID 10861451) is 2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide?
The canonical SMILES for 2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide is CNC(=S)c1ccccc1CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide?
The InChIKey is CAQAXLMTZPEOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NOPS/c1-22-21(25)20-15-9-8-10-17(20)16-24(23,18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-15H,16H2,1H3,(H,22,25).
What are the key properties of 2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide?
2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide has a molecular weight of 365.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide is sourced from PubChem (CID 10861451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).