N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide

C24H21ClFN5OS — CID 3285165

IUPACN-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4cccc(F)c4)cc3n2)cc1
InChIInChI=1S/C24H21ClFN5OS/c1-2-3-5-15-8-10-18(11-9-15)31-29-21-13-19(25)20(14-22(21)30-31)27-24(33)28-23(32)16-6-4-7-17(26)12-16/h4,6-14H,2-3,5H2,1H3,(H2,27,28,32,33)
InChIKeyHIWHYHIVJUTUPT-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.68
Rot. Bonds6

About N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide

N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide (PubChem CID 3285165) has the molecular formula C24H21ClFN5OS and a molecular weight of 481.98 g/mol. Its IUPAC name is N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
PubChem CID3285165
Molecular FormulaC24H21ClFN5OS
Molecular Weight481.98 g/mol
Exact Mass481.11
IUPAC NameN-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4cccc(F)c4)cc3n2)cc1
InChIInChI=1S/C24H21ClFN5OS/c1-2-3-5-15-8-10-18(11-9-15)31-29-21-13-19(25)20(14-22(21)30-31)27-24(33)28-23(32)16-6-4-7-17(26)12-16/h4,6-14H,2-3,5H2,1H3,(H2,27,28,32,33)
InChIKeyHIWHYHIVJUTUPT-UHFFFAOYSA-N
XLogP5.68
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide
CID 3782798
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4988716
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316976
N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2279604
(E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17316963
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17316975
3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide
CID 30308447
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide
CID 4503742
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3300425
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide
CID 17316941
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 3425515

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide?
The IUPAC name of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide (CID 3285165) is N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide?
The canonical SMILES for N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide is CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4cccc(F)c4)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide?
The InChIKey is HIWHYHIVJUTUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5OS/c1-2-3-5-15-8-10-18(11-9-15)31-29-21-13-19(25)20(14-22(21)30-31)27-24(33)28-23(32)16-6-4-7-17(26)12-16/h4,6-14H,2-3,5H2,1H3,(H2,27,28,32,33).
What are the key properties of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide?
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide has a molecular weight of 481.98 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide is sourced from PubChem (CID 3285165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).