N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide

C20H14FN5OS — CID 1335187

IUPACN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccccc1
InChIInChI=1S/C20H14FN5OS/c21-14-6-9-16(10-7-14)26-24-17-11-8-15(12-18(17)25-26)22-20(28)23-19(27)13-4-2-1-3-5-13/h1-12H,(H2,22,23,27,28)
InChIKeyJZNGBTMLBDXTDZ-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.69
Rot. Bonds3

About N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide

N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 1335187) has the molecular formula C20H14FN5OS and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID1335187
Molecular FormulaC20H14FN5OS
Molecular Weight391.43 g/mol
Exact Mass391.09
IUPAC NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccccc1
InChIInChI=1S/C20H14FN5OS/c21-14-6-9-16(10-7-14)26-24-17-11-8-15(12-18(17)25-26)22-20(28)23-19(27)13-4-2-1-3-5-13/h1-12H,(H2,22,23,27,28)
InChIKeyJZNGBTMLBDXTDZ-UHFFFAOYSA-N
XLogP3.69
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.69
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 N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide (CID 1335187) is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccccc1.
What is the InChIKey of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is JZNGBTMLBDXTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5OS/c21-14-6-9-16(10-7-14)26-24-17-11-8-15(12-18(17)25-26)22-20(28)23-19(27)13-4-2-1-3-5-13/h1-12H,(H2,22,23,27,28).
What are the key properties of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 391.43 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 1335187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).