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

C25H24ClN5O2S — CID 4988716

IUPACN-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccccc4OC)cc3n2)cc1
InChIInChI=1S/C25H24ClN5O2S/c1-3-4-7-16-10-12-17(13-11-16)31-29-21-14-19(26)20(15-22(21)30-31)27-25(34)28-24(32)18-8-5-6-9-23(18)33-2/h5-6,8-15H,3-4,7H2,1-2H3,(H2,27,28,32,34)
InChIKeyZVGLBKMGYZIEED-UHFFFAOYSA-N
MW494.02 g/mol
LogP5.55
Rot. Bonds7

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

N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide (PubChem CID 4988716) has the molecular formula C25H24ClN5O2S and a molecular weight of 494.02 g/mol. Its IUPAC name is N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
PubChem CID4988716
Molecular FormulaC25H24ClN5O2S
Molecular Weight494.02 g/mol
Exact Mass493.13
IUPAC NameN-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccccc4OC)cc3n2)cc1
InChIInChI=1S/C25H24ClN5O2S/c1-3-4-7-16-10-12-17(13-11-16)31-29-21-14-19(26)20(15-22(21)30-31)27-25(34)28-24(32)18-8-5-6-9-23(18)33-2/h5-6,8-15H,3-4,7H2,1-2H3,(H2,27,28,32,34)
InChIKeyZVGLBKMGYZIEED-UHFFFAOYSA-N
XLogP5.55
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 55.55
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

N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 3285165
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316976
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 1344053
(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
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide
CID 30308447
N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1016675
5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
CID 4503555
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide
CID 5175544
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
CID 2289124
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide
CID 4503742
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]-2-methoxybenzamide?
The IUPAC name of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide (CID 4988716) is N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide is CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccccc4OC)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is ZVGLBKMGYZIEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2S/c1-3-4-7-16-10-12-17(13-11-16)31-29-21-14-19(26)20(15-22(21)30-31)27-25(34)28-24(32)18-8-5-6-9-23(18)33-2/h5-6,8-15H,3-4,7H2,1-2H3,(H2,27,28,32,34).
What are the key properties of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide?
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 494.02 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 4988716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).