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

C9H11FNO3PS — CID 138972119

IUPAC1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide
SMILESCOP(=O)(OC)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C9H11FNO3PS/c1-13-15(12,14-2)9(16)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,16)
InChIKeyCHBVPOQXNISGBQ-UHFFFAOYSA-N
MW263.23 g/mol
LogP3.01
Rot. Bonds4

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

1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide (PubChem CID 138972119) has the molecular formula C9H11FNO3PS and a molecular weight of 263.23 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide
PubChem CID138972119
Molecular FormulaC9H11FNO3PS
Molecular Weight263.23 g/mol
Exact Mass263.02
IUPAC Name1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide
SMILESCOP(=O)(OC)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C9H11FNO3PS/c1-13-15(12,14-2)9(16)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,16)
InChIKeyCHBVPOQXNISGBQ-UHFFFAOYSA-N
XLogP3.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide?
The IUPAC name of 1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide (CID 138972119) is 1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide.
What is the SMILES notation for 1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide?
The canonical SMILES for 1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide is COP(=O)(OC)C(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide?
The InChIKey is CHBVPOQXNISGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FNO3PS/c1-13-15(12,14-2)9(16)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,16).
What are the key properties of 1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide?
1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide has a molecular weight of 263.23 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide is sourced from PubChem (CID 138972119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).