1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide

C11H15FNO3PS — CID 138971382

IUPAC1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide
SMILESCCOP(=O)(OCC)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C11H15FNO3PS/c1-3-15-17(14,16-4-2)11(18)13-10-7-5-9(12)6-8-10/h5-8H,3-4H2,1-2H3,(H,13,18)
InChIKeyJBEQOZUNZDHJQD-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.79
Rot. Bonds6

About 1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide

1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide (PubChem CID 138971382) has the molecular formula C11H15FNO3PS and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide.

Molecular Properties

Compound Name1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide
PubChem CID138971382
Molecular FormulaC11H15FNO3PS
Molecular Weight291.28 g/mol
Exact Mass291.05
IUPAC Name1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide
SMILESCCOP(=O)(OCC)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C11H15FNO3PS/c1-3-15-17(14,16-4-2)11(18)13-10-7-5-9(12)6-8-10/h5-8H,3-4H2,1-2H3,(H,13,18)
InChIKeyJBEQOZUNZDHJQD-UHFFFAOYSA-N
XLogP3.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.79
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

1-diethoxyphosphoryl-N-phenylmethanethioamide
CID 14508989
1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide
CID 138972119
1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea
CID 14867421
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 9038153
N-(4-ethoxyphenyl)-N'-(4-fluorophenyl)propanediamide
CID 108954809
1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea
CID 11726317
1-diethoxyphosphoryl-N,N'-bis(4-methylphenyl)methanimidamide
CID 15001480
(3R,5S)-3-diethoxyphosphoryl-N-(4-fluorophenyl)-2-methyl-1,2-oxazolidine-5-carboxamide
CID 71525228
ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
CID 67507786
N-(4-ethoxyphenyl)-4-[[2-(4-fluorophenoxy)acetyl]amino]benzamide
CID 26218143
ethyl N-amino-N-[(4-fluorophenyl)carbamoyl]carbamate
CID 91621124

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide?
The IUPAC name of 1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide (CID 138971382) is 1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide.
What is the SMILES notation for 1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide?
The canonical SMILES for 1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide is CCOP(=O)(OCC)C(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide?
The InChIKey is JBEQOZUNZDHJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FNO3PS/c1-3-15-17(14,16-4-2)11(18)13-10-7-5-9(12)6-8-10/h5-8H,3-4H2,1-2H3,(H,13,18).
What are the key properties of 1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide?
1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide has a molecular weight of 291.28 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide is sourced from PubChem (CID 138971382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).