1-diphenylphosphoryl-N-propan-2-ylmethanethioamide

C16H18NOPS — CID 2776746

IUPAC1-diphenylphosphoryl-N-propan-2-ylmethanethioamide
SMILESCC(C)NC(=S)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18NOPS/c1-13(2)17-16(20)19(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,17,20)
InChIKeyMMNBISTVKMTTQI-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.28
Rot. Bonds4

About 1-diphenylphosphoryl-N-propan-2-ylmethanethioamide

1-diphenylphosphoryl-N-propan-2-ylmethanethioamide (PubChem CID 2776746) has the molecular formula C16H18NOPS and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-diphenylphosphoryl-N-propan-2-ylmethanethioamide.

Molecular Properties

Compound Name1-diphenylphosphoryl-N-propan-2-ylmethanethioamide
PubChem CID2776746
Molecular FormulaC16H18NOPS
Molecular Weight303.37 g/mol
Exact Mass303.08
IUPAC Name1-diphenylphosphoryl-N-propan-2-ylmethanethioamide
SMILESCC(C)NC(=S)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18NOPS/c1-13(2)17-16(20)19(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,17,20)
InChIKeyMMNBISTVKMTTQI-UHFFFAOYSA-N
XLogP3.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.28
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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Related Compounds

N-cyclohexyl-1-diphenylphosphorylmethanethioamide
CID 2776637
1-(Diphenylphosphinyl)-N-methyl-methanamine
CID 11128563
N-ethyl-N-(diphenylphosphinylmethyl)amine
CID 166606759
N-allyloxo(diphenyl)phosphoranecarbothioamide
CID 1623599
N-methyl-N-[2-(diphenylphosphoryl)ethyl]amine
CID 3272265
(2R,3S)-2-diphenylphosphoryl-3-methylaziridine
CID 10753618
(2-Diphenylphosphorylethyl)butyl-amine
CID 11324075
N-diphenylphosphorylheptan-4-amine
CID 12517987
(2S)-N-diphenylphosphorylbutan-2-amine
CID 12596140
Diphenylphosphinic 1-methylpropylamide
CID 12596141
1-[cyclohexyl(phenyl)phosphanyl]-N-methylmethanethioamide
CID 13719284
(2S)-N-diphenylphosphorylheptan-2-amine
CID 13736345

Frequently Asked Questions

What is the IUPAC name of 1-diphenylphosphoryl-N-propan-2-ylmethanethioamide?
The IUPAC name of 1-diphenylphosphoryl-N-propan-2-ylmethanethioamide (CID 2776746) is 1-diphenylphosphoryl-N-propan-2-ylmethanethioamide.
What is the SMILES notation for 1-diphenylphosphoryl-N-propan-2-ylmethanethioamide?
The canonical SMILES for 1-diphenylphosphoryl-N-propan-2-ylmethanethioamide is CC(C)NC(=S)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-diphenylphosphoryl-N-propan-2-ylmethanethioamide?
The InChIKey is MMNBISTVKMTTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NOPS/c1-13(2)17-16(20)19(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,17,20).
What are the key properties of 1-diphenylphosphoryl-N-propan-2-ylmethanethioamide?
1-diphenylphosphoryl-N-propan-2-ylmethanethioamide has a molecular weight of 303.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diphenylphosphoryl-N-propan-2-ylmethanethioamide is sourced from PubChem (CID 2776746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).