N-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide

C20H14F2N6OS — CID 15955545

IUPACN-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide
SMILESO=C(Nc1ccc(NC(=S)Nc2ccc3n[nH]nc3c2)cc1)c1c(F)cccc1F
InChIInChI=1S/C20H14F2N6OS/c21-14-2-1-3-15(22)18(14)19(29)23-11-4-6-12(7-5-11)24-20(30)25-13-8-9-16-17(10-13)27-28-26-16/h1-10H,(H,23,29)(H2,24,25,30)(H,26,27,28)
InChIKeyTVFKTKJHDSPTGE-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.30
Rot. Bonds4

About N-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide

N-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide (PubChem CID 15955545) has the molecular formula C20H14F2N6OS and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide
PubChem CID15955545
Molecular FormulaC20H14F2N6OS
Molecular Weight424.44 g/mol
Exact Mass424.09
IUPAC NameN-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide
SMILESO=C(Nc1ccc(NC(=S)Nc2ccc3n[nH]nc3c2)cc1)c1c(F)cccc1F
InChIInChI=1S/C20H14F2N6OS/c21-14-2-1-3-15(22)18(14)19(29)23-11-4-6-12(7-5-11)24-20(30)25-13-8-9-16-17(10-13)27-28-26-16/h1-10H,(H,23,29)(H2,24,25,30)(H,26,27,28)
InChIKeyTVFKTKJHDSPTGE-UHFFFAOYSA-N
XLogP4.30
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.30
H-Bond Donors ≤ 54
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 N-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide (CID 15955545) is N-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide is O=C(Nc1ccc(NC(=S)Nc2ccc3n[nH]nc3c2)cc1)c1c(F)cccc1F.
What is the InChIKey of N-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide?
The InChIKey is TVFKTKJHDSPTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6OS/c21-14-2-1-3-15(22)18(14)19(29)23-11-4-6-12(7-5-11)24-20(30)25-13-8-9-16-17(10-13)27-28-26-16/h1-10H,(H,23,29)(H2,24,25,30)(H,26,27,28).
What are the key properties of N-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide?
N-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide has a molecular weight of 424.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 15955545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).