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

C21H16FN5O2S — CID 1209257

IUPACN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C21H16FN5O2S/c22-14-6-9-16(10-7-14)27-25-18-11-8-15(12-19(18)26-27)23-21(30)24-20(28)13-29-17-4-2-1-3-5-17/h1-12H,13H2,(H2,23,24,28,30)
InChIKeyMHOLGOQOIJCEIJ-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.45
Rot. Bonds5

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

N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide (PubChem CID 1209257) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
PubChem CID1209257
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C21H16FN5O2S/c22-14-6-9-16(10-7-14)27-25-18-11-8-15(12-19(18)26-27)23-21(30)24-20(28)13-29-17-4-2-1-3-5-17/h1-12H,13H2,(H2,23,24,28,30)
InChIKeyMHOLGOQOIJCEIJ-UHFFFAOYSA-N
XLogP3.45
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide
CID 1048153
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 17100401
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212
2-(4-cyclohexylphenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]acetamide
CID 17111035
N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 3375828
4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1341445
1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 730484
N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113608
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-propoxybenzamide
CID 17219968
3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3293171
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 17219939

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide (CID 1209257) is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
The InChIKey is MHOLGOQOIJCEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c22-14-6-9-16(10-7-14)27-25-18-11-8-15(12-19(18)26-27)23-21(30)24-20(28)13-29-17-4-2-1-3-5-17/h1-12H,13H2,(H2,23,24,28,30).
What are the key properties of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide has a molecular weight of 421.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 1209257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).