2,3-difluoro-5-isothiocyanato-4-methoxybenzamide

C9H6F2N2O2S — CID 86665373

IUPAC2,3-difluoro-5-isothiocyanato-4-methoxybenzamide
SMILESCOc1c(N=C=S)cc(C(N)=O)c(F)c1F
InChIInChI=1S/C9H6F2N2O2S/c1-15-8-5(13-3-16)2-4(9(12)14)6(10)7(8)11/h2H,1H3,(H2,12,14)
InChIKeyHPDVXZSVUNBWPM-UHFFFAOYSA-N
MW244.22 g/mol
LogP1.81
Rot. Bonds3

About 2,3-difluoro-5-isothiocyanato-4-methoxybenzamide

2,3-difluoro-5-isothiocyanato-4-methoxybenzamide (PubChem CID 86665373) has the molecular formula C9H6F2N2O2S and a molecular weight of 244.22 g/mol. Its IUPAC name is 2,3-difluoro-5-isothiocyanato-4-methoxybenzamide.

Molecular Properties

Compound Name2,3-difluoro-5-isothiocyanato-4-methoxybenzamide
PubChem CID86665373
Molecular FormulaC9H6F2N2O2S
Molecular Weight244.22 g/mol
Exact Mass244.01
IUPAC Name2,3-difluoro-5-isothiocyanato-4-methoxybenzamide
SMILESCOc1c(N=C=S)cc(C(N)=O)c(F)c1F
InChIInChI=1S/C9H6F2N2O2S/c1-15-8-5(13-3-16)2-4(9(12)14)6(10)7(8)11/h2H,1H3,(H2,12,14)
InChIKeyHPDVXZSVUNBWPM-UHFFFAOYSA-N
XLogP1.81
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-isothiocyanato-4-methoxybenzamide?
The IUPAC name of 2,3-difluoro-5-isothiocyanato-4-methoxybenzamide (CID 86665373) is 2,3-difluoro-5-isothiocyanato-4-methoxybenzamide.
What is the SMILES notation for 2,3-difluoro-5-isothiocyanato-4-methoxybenzamide?
The canonical SMILES for 2,3-difluoro-5-isothiocyanato-4-methoxybenzamide is COc1c(N=C=S)cc(C(N)=O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-5-isothiocyanato-4-methoxybenzamide?
The InChIKey is HPDVXZSVUNBWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O2S/c1-15-8-5(13-3-16)2-4(9(12)14)6(10)7(8)11/h2H,1H3,(H2,12,14).
What are the key properties of 2,3-difluoro-5-isothiocyanato-4-methoxybenzamide?
2,3-difluoro-5-isothiocyanato-4-methoxybenzamide has a molecular weight of 244.22 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-isothiocyanato-4-methoxybenzamide is sourced from PubChem (CID 86665373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).