N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide

C25H25N5O2S — CID 3375828

IUPACN-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
SMILESCc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)COc1ccccc1
InChIInChI=1S/C25H25N5O2S/c1-16(2)18-9-11-19(12-10-18)30-28-22-13-17(3)21(14-23(22)29-30)26-25(33)27-24(31)15-32-20-7-5-4-6-8-20/h4-14,16H,15H2,1-3H3,(H2,26,27,31,33)
InChIKeyRWSZBMSHKYUTAI-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.74
Rot. Bonds6

About N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide

N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide (PubChem CID 3375828) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
PubChem CID3375828
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
SMILESCc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)COc1ccccc1
InChIInChI=1S/C25H25N5O2S/c1-16(2)18-9-11-19(12-10-18)30-28-22-13-17(3)21(14-23(22)29-30)26-25(33)27-24(31)15-32-20-7-5-4-6-8-20/h4-14,16H,15H2,1-3H3,(H2,26,27,31,33)
InChIKeyRWSZBMSHKYUTAI-UHFFFAOYSA-N
XLogP4.74
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2-phenoxyacetamide
CID 1004471
2-(4-tert-butylphenoxy)-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]acetamide
CID 17111095
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 23960748
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 1334038
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide
CID 17117343
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 23961305
2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide
CID 23821651
3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17115248
3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1345438
2-(4-chlorophenoxy)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 4517152
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 1209257

Frequently Asked Questions

What is the IUPAC name of N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide (CID 3375828) is N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide is Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)COc1ccccc1.
What is the InChIKey of N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
The InChIKey is RWSZBMSHKYUTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-16(2)18-9-11-19(12-10-18)30-28-22-13-17(3)21(14-23(22)29-30)26-25(33)27-24(31)15-32-20-7-5-4-6-8-20/h4-14,16H,15H2,1-3H3,(H2,26,27,31,33).
What are the key properties of N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide has a molecular weight of 459.58 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 3375828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).