N-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride

C8H10FN2O3PS2 — CID 54474957

IUPACN-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride
SMILESCN(SN(c1ccccc1)P(O)(O)=S)C(=O)F
InChIInChI=1S/C8H10FN2O3PS2/c1-10(8(9)12)17-11(15(13,14)16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,13,14,16)
InChIKeyXKXNJBGJWURZPF-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.29
Rot. Bonds4

About N-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride

N-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride (PubChem CID 54474957) has the molecular formula C8H10FN2O3PS2 and a molecular weight of 296.29 g/mol. Its IUPAC name is N-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride.

Molecular Properties

Compound NameN-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride
PubChem CID54474957
Molecular FormulaC8H10FN2O3PS2
Molecular Weight296.29 g/mol
Exact Mass295.99
IUPAC NameN-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride
SMILESCN(SN(c1ccccc1)P(O)(O)=S)C(=O)F
InChIInChI=1S/C8H10FN2O3PS2/c1-10(8(9)12)17-11(15(13,14)16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,13,14,16)
InChIKeyXKXNJBGJWURZPF-UHFFFAOYSA-N
XLogP2.29
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride?
The IUPAC name of N-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride (CID 54474957) is N-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride.
What is the SMILES notation for N-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride?
The canonical SMILES for N-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride is CN(SN(c1ccccc1)P(O)(O)=S)C(=O)F.
What is the InChIKey of N-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride?
The InChIKey is XKXNJBGJWURZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN2O3PS2/c1-10(8(9)12)17-11(15(13,14)16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,13,14,16).
What are the key properties of N-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride?
N-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride has a molecular weight of 296.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N-dihydroxyphosphinothioylanilino)sulfanyl-N-methylcarbamoyl fluoride is sourced from PubChem (CID 54474957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).