2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide

C12H12FN3O2S3 — CID 63289098

IUPAC2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide
SMILESCN(Cc1cscn1)S(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C12H12FN3O2S3/c1-16(5-8-6-20-7-15-8)21(17,18)9-2-3-11(13)10(4-9)12(14)19/h2-4,6-7H,5H2,1H3,(H2,14,19)
InChIKeyFJZVCLVMYOARNV-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.74
Rot. Bonds5

About 2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide

2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide (PubChem CID 63289098) has the molecular formula C12H12FN3O2S3 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide
PubChem CID63289098
Molecular FormulaC12H12FN3O2S3
Molecular Weight345.45 g/mol
Exact Mass345.01
IUPAC Name2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide
SMILESCN(Cc1cscn1)S(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C12H12FN3O2S3/c1-16(5-8-6-20-7-15-8)21(17,18)9-2-3-11(13)10(4-9)12(14)19/h2-4,6-7H,5H2,1H3,(H2,14,19)
InChIKeyFJZVCLVMYOARNV-UHFFFAOYSA-N
XLogP1.74
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide (CID 63289098) is 2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide is CN(Cc1cscn1)S(=O)(=O)c1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is FJZVCLVMYOARNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S3/c1-16(5-8-6-20-7-15-8)21(17,18)9-2-3-11(13)10(4-9)12(14)19/h2-4,6-7H,5H2,1H3,(H2,14,19).
What are the key properties of 2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide?
2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 345.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 63289098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).