2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide

C13H13FN2O3S2 — CID 63289008

IUPAC2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide
SMILESCN(Cc1ccoc1)S(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C13H13FN2O3S2/c1-16(7-9-4-5-19-8-9)21(17,18)10-2-3-12(14)11(6-10)13(15)20/h2-6,8H,7H2,1H3,(H2,15,20)
InChIKeyYNVXUBZJLYRINH-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.87
Rot. Bonds5

About 2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide

2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide (PubChem CID 63289008) has the molecular formula C13H13FN2O3S2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide
PubChem CID63289008
Molecular FormulaC13H13FN2O3S2
Molecular Weight328.39 g/mol
Exact Mass328.04
IUPAC Name2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide
SMILESCN(Cc1ccoc1)S(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C13H13FN2O3S2/c1-16(7-9-4-5-19-8-9)21(17,18)10-2-3-12(14)11(6-10)13(15)20/h2-6,8H,7H2,1H3,(H2,15,20)
InChIKeyYNVXUBZJLYRINH-UHFFFAOYSA-N
XLogP1.87
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide (CID 63289008) is 2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide is CN(Cc1ccoc1)S(=O)(=O)c1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is YNVXUBZJLYRINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S2/c1-16(7-9-4-5-19-8-9)21(17,18)10-2-3-12(14)11(6-10)13(15)20/h2-6,8H,7H2,1H3,(H2,15,20).
What are the key properties of 2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide?
2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 328.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 63289008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).