2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide

C11H12FN5S — CID 113412861

IUPAC2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1NCCn1ccnn1
InChIInChI=1S/C11H12FN5S/c12-8-2-1-3-9(10(8)11(13)18)14-4-6-17-7-5-15-16-17/h1-3,5,7,14H,4,6H2,(H2,13,18)
InChIKeyLKBSKYGUZIJSSZ-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.16
Rot. Bonds5

About 2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide

2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide (PubChem CID 113412861) has the molecular formula C11H12FN5S and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
PubChem CID113412861
Molecular FormulaC11H12FN5S
Molecular Weight265.32 g/mol
Exact Mass265.08
IUPAC Name2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1NCCn1ccnn1
InChIInChI=1S/C11H12FN5S/c12-8-2-1-3-9(10(8)11(13)18)14-4-6-17-7-5-15-16-17/h1-3,5,7,14H,4,6H2,(H2,13,18)
InChIKeyLKBSKYGUZIJSSZ-UHFFFAOYSA-N
XLogP1.16
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
CID 113412853
2-fluoro-6-(pentylamino)benzenecarbothioamide
CID 79513321
2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
CID 79519576
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide
CID 115990211
1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 79516629
2-(3-ethylsulfanylpropylamino)-6-fluorobenzenecarbothioamide
CID 114248076
2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide
CID 79520182
2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile
CID 114881350
ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate
CID 79520406
2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 79519401
2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide
CID 79779455
2-fluoro-6-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 79512483

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide (CID 113412861) is 2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide is NC(=S)c1c(F)cccc1NCCn1ccnn1.
What is the InChIKey of 2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide?
The InChIKey is LKBSKYGUZIJSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5S/c12-8-2-1-3-9(10(8)11(13)18)14-4-6-17-7-5-15-16-17/h1-3,5,7,14H,4,6H2,(H2,13,18).
What are the key properties of 2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide?
2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide has a molecular weight of 265.32 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 113412861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).