(4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate

C12H15BFN3O2S — CID 10851367

IUPAC(4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
SMILESCC1CCOB(S/C(N)=N\N=C/c2ccccc2F)O1
InChIInChI=1S/C12H15BFN3O2S/c1-9-6-7-18-13(19-9)20-12(15)17-16-8-10-4-2-3-5-11(10)14/h2-5,8-9H,6-7H2,1H3,(H2,15,17)/b16-8-
InChIKeyTWRSUFYFWVUPEM-PXNMLYILSA-N
MW295.15 g/mol
LogP2.02
Rot. Bonds3

About (4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate

(4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate (PubChem CID 10851367) has the molecular formula C12H15BFN3O2S and a molecular weight of 295.15 g/mol. Its IUPAC name is (4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Name(4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
PubChem CID10851367
Molecular FormulaC12H15BFN3O2S
Molecular Weight295.15 g/mol
Exact Mass295.10
IUPAC Name(4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
SMILESCC1CCOB(S/C(N)=N\N=C/c2ccccc2F)O1
InChIInChI=1S/C12H15BFN3O2S/c1-9-6-7-18-13(19-9)20-12(15)17-16-8-10-4-2-3-5-11(10)14/h2-5,8-9H,6-7H2,1H3,(H2,15,17)/b16-8-
InChIKeyTWRSUFYFWVUPEM-PXNMLYILSA-N
XLogP2.02
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of (4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate (CID 10851367) is (4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for (4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for (4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate is CC1CCOB(S/C(N)=N\N=C/c2ccccc2F)O1.
What is the InChIKey of (4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is TWRSUFYFWVUPEM-PXNMLYILSA-N. The full InChI is InChI=1S/C12H15BFN3O2S/c1-9-6-7-18-13(19-9)20-12(15)17-16-8-10-4-2-3-5-11(10)14/h2-5,8-9H,6-7H2,1H3,(H2,15,17)/b16-8-.
What are the key properties of (4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate?
(4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 295.15 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3,2-dioxaborinan-2-yl) N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 10851367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).