3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one

C14H13F3N3O2PS2 — CID 118630246

IUPAC3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one
SMILESCCSc1cccnc1/C(P)=N/c1cc(S(=O)C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C14H13F3N3O2PS2/c1-2-24-10-4-3-5-18-11(10)13(23)20-9-6-8(7-19-12(9)21)25(22)14(15,16)17/h3-7H,2,23H2,1H3,(H,19,21)/b20-13-
InChIKeyUNRLXLRAZGYUQP-MOSHPQCFSA-N
MW407.38 g/mol
LogP3.46
Rot. Bonds5

About 3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one

3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one (PubChem CID 118630246) has the molecular formula C14H13F3N3O2PS2 and a molecular weight of 407.38 g/mol. Its IUPAC name is 3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one
PubChem CID118630246
Molecular FormulaC14H13F3N3O2PS2
Molecular Weight407.38 g/mol
Exact Mass407.01
IUPAC Name3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one
SMILESCCSc1cccnc1/C(P)=N/c1cc(S(=O)C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C14H13F3N3O2PS2/c1-2-24-10-4-3-5-18-11(10)13(23)20-9-6-8(7-19-12(9)21)25(22)14(15,16)17/h3-7H,2,23H2,1H3,(H,19,21)/b20-13-
InChIKeyUNRLXLRAZGYUQP-MOSHPQCFSA-N
XLogP3.46
TPSA75.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one?
The IUPAC name of 3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one (CID 118630246) is 3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one is CCSc1cccnc1/C(P)=N/c1cc(S(=O)C(F)(F)F)c[nH]c1=O.
What is the InChIKey of 3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one?
The InChIKey is UNRLXLRAZGYUQP-MOSHPQCFSA-N. The full InChI is InChI=1S/C14H13F3N3O2PS2/c1-2-24-10-4-3-5-18-11(10)13(23)20-9-6-8(7-19-12(9)21)25(22)14(15,16)17/h3-7H,2,23H2,1H3,(H,19,21)/b20-13-.
What are the key properties of 3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one?
3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one has a molecular weight of 407.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one is sourced from PubChem (CID 118630246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).