1-diethoxyphosphoryl-N-phenylmethanethioamide

C11H16NO3PS — CID 14508989

IUPAC1-diethoxyphosphoryl-N-phenylmethanethioamide
SMILESCCOP(=O)(OCC)C(=S)Nc1ccccc1
InChIInChI=1S/C11H16NO3PS/c1-3-14-16(13,15-4-2)11(17)12-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,12,17)
InChIKeyKYPMTRNVLXULFH-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.65
Rot. Bonds6

About 1-diethoxyphosphoryl-N-phenylmethanethioamide

1-diethoxyphosphoryl-N-phenylmethanethioamide (PubChem CID 14508989) has the molecular formula C11H16NO3PS and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-N-phenylmethanethioamide.

Molecular Properties

Compound Name1-diethoxyphosphoryl-N-phenylmethanethioamide
PubChem CID14508989
Molecular FormulaC11H16NO3PS
Molecular Weight273.29 g/mol
Exact Mass273.06
IUPAC Name1-diethoxyphosphoryl-N-phenylmethanethioamide
SMILESCCOP(=O)(OCC)C(=S)Nc1ccccc1
InChIInChI=1S/C11H16NO3PS/c1-3-14-16(13,15-4-2)11(17)12-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,12,17)
InChIKeyKYPMTRNVLXULFH-UHFFFAOYSA-N
XLogP3.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-N-phenylacetamide
CID 12520780
1-(2-diethoxyphosphorylpropan-2-yl)-3-phenylurea
CID 10470871
1-(diethoxyphosphorylmethyl)-3-phenylurea
CID 2301679
CID 67826545
CID 67826545
[(Z)-1-diethoxyphosphorylprop-1-enyl]benzene
CID 15103917
ethyl 2-diethoxyphosphoryl-2-(phenylcarbamoylamino)acetate
CID 4210354
2-cyclopropyl-2-diethoxyphosphoryl-N-phenylacetamide
CID 155931459
1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea
CID 14867421
1-(2,2-dimethoxyethyl)-3-phenylthiourea
CID 1474302
(E)-3-ethoxy-N-phenylprop-2-enethioamide
CID 84820403
N-diethoxyphosphinothioylbenzamide
CID 131847254
butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid
CID 88820205

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-N-phenylmethanethioamide?
The IUPAC name of 1-diethoxyphosphoryl-N-phenylmethanethioamide (CID 14508989) is 1-diethoxyphosphoryl-N-phenylmethanethioamide.
What is the SMILES notation for 1-diethoxyphosphoryl-N-phenylmethanethioamide?
The canonical SMILES for 1-diethoxyphosphoryl-N-phenylmethanethioamide is CCOP(=O)(OCC)C(=S)Nc1ccccc1.
What is the InChIKey of 1-diethoxyphosphoryl-N-phenylmethanethioamide?
The InChIKey is KYPMTRNVLXULFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO3PS/c1-3-14-16(13,15-4-2)11(17)12-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,12,17).
What are the key properties of 1-diethoxyphosphoryl-N-phenylmethanethioamide?
1-diethoxyphosphoryl-N-phenylmethanethioamide has a molecular weight of 273.29 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-N-phenylmethanethioamide is sourced from PubChem (CID 14508989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).