2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide

C20H14FN5OS — CID 2279390

IUPAC2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccccc1F
InChIInChI=1S/C20H14FN5OS/c21-16-9-5-4-8-15(16)19(27)23-20(28)22-13-10-11-17-18(12-13)25-26(24-17)14-6-2-1-3-7-14/h1-12H,(H2,22,23,27,28)
InChIKeyPPSRIUGUMCTRSN-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.69
Rot. Bonds3

About 2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide

2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide (PubChem CID 2279390) has the molecular formula C20H14FN5OS and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
PubChem CID2279390
Molecular FormulaC20H14FN5OS
Molecular Weight391.43 g/mol
Exact Mass391.09
IUPAC Name2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccccc1F
InChIInChI=1S/C20H14FN5OS/c21-16-9-5-4-8-15(16)19(27)23-20(28)22-13-10-11-17-18(12-13)25-26(24-17)14-6-2-1-3-7-14/h1-12H,(H2,22,23,27,28)
InChIKeyPPSRIUGUMCTRSN-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 2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide (CID 2279390) is 2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide?
The InChIKey is PPSRIUGUMCTRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5OS/c21-16-9-5-4-8-15(16)19(27)23-20(28)22-13-10-11-17-18(12-13)25-26(24-17)14-6-2-1-3-7-14/h1-12H,(H2,22,23,27,28).
What are the key properties of 2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide?
2-fluoro-N-[(2-phenylbenzotriazol-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 2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 2279390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).