2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide

C21H12F5N5O2S — CID 17115212

IUPAC2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)c(F)c1F
InChIInChI=1S/C21H12F5N5O2S/c1-33-19-17(25)15(23)14(16(24)18(19)26)20(32)28-21(34)27-10-4-7-12-13(8-10)30-31(29-12)11-5-2-9(22)3-6-11/h2-8H,1H3,(H2,27,28,32,34)
InChIKeyASVLRAPHEASWNJ-UHFFFAOYSA-N
MW493.42 g/mol
LogP4.25
Rot. Bonds4

About 2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide

2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide (PubChem CID 17115212) has the molecular formula C21H12F5N5O2S and a molecular weight of 493.42 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
PubChem CID17115212
Molecular FormulaC21H12F5N5O2S
Molecular Weight493.42 g/mol
Exact Mass493.06
IUPAC Name2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)c(F)c1F
InChIInChI=1S/C21H12F5N5O2S/c1-33-19-17(25)15(23)14(16(24)18(19)26)20(32)28-21(34)27-10-4-7-12-13(8-10)30-31(29-12)11-5-2-9(22)3-6-11/h2-8H,1H3,(H2,27,28,32,34)
InChIKeyASVLRAPHEASWNJ-UHFFFAOYSA-N
XLogP4.25
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2411846
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 17100401
4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1341445
2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
CID 17111190
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 1363610
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5138065
3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1276112
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 1209257
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide
CID 5035579
N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22776426
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 22780569

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide (CID 17115212) is 2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is ASVLRAPHEASWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F5N5O2S/c1-33-19-17(25)15(23)14(16(24)18(19)26)20(32)28-21(34)27-10-4-7-12-13(8-10)30-31(29-12)11-5-2-9(22)3-6-11/h2-8H,1H3,(H2,27,28,32,34).
What are the key properties of 2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide?
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 493.42 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 17115212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).