N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide

C28H23N5O2S — CID 17113608

IUPACN-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1
InChIInChI=1S/C28H23N5O2S/c1-19-10-13-23(14-11-19)33-31-25-15-12-22(17-26(25)32-33)29-28(36)30-27(34)21-8-5-9-24(16-21)35-18-20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H2,29,30,34,36)
InChIKeyJXTDKSDYHZOYIZ-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.43
Rot. Bonds6

About N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide

N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 17113608) has the molecular formula C28H23N5O2S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID17113608
Molecular FormulaC28H23N5O2S
Molecular Weight493.59 g/mol
Exact Mass493.16
IUPAC NameN-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1
InChIInChI=1S/C28H23N5O2S/c1-19-10-13-23(14-11-19)33-31-25-15-12-22(17-26(25)32-33)29-28(36)30-27(34)21-8-5-9-24(16-21)35-18-20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H2,29,30,34,36)
InChIKeyJXTDKSDYHZOYIZ-UHFFFAOYSA-N
XLogP5.43
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.43
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-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17314524
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113648
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314469
3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1276112
3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3293171
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113600
N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113649
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide (CID 17113608) is N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide is Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is JXTDKSDYHZOYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2S/c1-19-10-13-23(14-11-19)33-31-25-15-12-22(17-26(25)32-33)29-28(36)30-27(34)21-8-5-9-24(16-21)35-18-20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H2,29,30,34,36).
What are the key properties of N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 493.59 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 17113608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).