2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide

C11H12FN5O2S2 — CID 64517889

IUPAC2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1cccc(F)c1C(N)=S
InChIInChI=1S/C11H12FN5O2S2/c1-17(5-9-14-6-15-16-9)21(18,19)8-4-2-3-7(12)10(8)11(13)20/h2-4,6H,5H2,1H3,(H2,13,20)(H,14,15,16)
InChIKeyHTXYONVAPXWXCX-UHFFFAOYSA-N
MW329.38 g/mol
LogP0.40
Rot. Bonds5

About 2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide

2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide (PubChem CID 64517889) has the molecular formula C11H12FN5O2S2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide
PubChem CID64517889
Molecular FormulaC11H12FN5O2S2
Molecular Weight329.38 g/mol
Exact Mass329.04
IUPAC Name2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1cccc(F)c1C(N)=S
InChIInChI=1S/C11H12FN5O2S2/c1-17(5-9-14-6-15-16-9)21(18,19)8-4-2-3-7(12)10(8)11(13)20/h2-4,6H,5H2,1H3,(H2,13,20)(H,14,15,16)
InChIKeyHTXYONVAPXWXCX-UHFFFAOYSA-N
XLogP0.40
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.40
H-Bond Donors ≤ 52
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-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide (CID 64517889) is 2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide is CN(Cc1ncn[nH]1)S(=O)(=O)c1cccc(F)c1C(N)=S.
What is the InChIKey of 2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is HTXYONVAPXWXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2S2/c1-17(5-9-14-6-15-16-9)21(18,19)8-4-2-3-7(12)10(8)11(13)20/h2-4,6H,5H2,1H3,(H2,13,20)(H,14,15,16).
What are the key properties of 2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide?
2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 329.38 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 64517889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).